Lingpeng Meng

Hebei Normal University, Chentow, Hebei, China

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Publications (84)198.37 Total impact

  • Lixun Liu · Lingpeng Meng · Xueying Zhang · Yanli Zeng

    No preview · Article · Mar 2016 · Journal of Molecular Modeling
  • Xiuli Yan · Lingpeng Meng · Zheng Sun · Xiaoyan Li
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    ABSTRACT: The nature of M–M bonding and aromaticity of [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) was investigated using atoms in molecules (AIM) theory, electron localization function (ELF), natural bond orbital (NBO) and molecular orbital analysis. These analyses led to the following main conclusions: in [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh), the Nb–Nb, Ru–Ru, and Rh–Rh bonds belong to “metallic” bonds, whereas Mo–Mo and Tc–Tc drifted toward the “dative” side; all these bonds are partially covalent in character. The Nb–Nb, Mo–Mo, and Tc–Tc bonds are stronger than Ru–Ru and Rh–Rh bonds. The M–M bonds in [M2(NHCHNH)3]2(μ-S)2 are stronger than those in [M2(NHCHNH)3]2(μ-O)2 for M = Nb, Mo, Tc, and Ru. The NICS(1)ZZ values show that all of the studied molecules, except [Ru2(NHCHNH)3]2(μ-O)2, are aromaticity molecules. O-bridged compounds have more aromaticity than S-bridged compounds. Graphical Abstract Left Molecular graph, and right electron localization function (ELF) isosurface of [M2(NHCHNH)3]2(μ-E)2(E = O, S; M = Nb, Mo, Tc, Ru, Rh)
    No preview · Article · Feb 2016 · Journal of Molecular Modeling
  • Xiuli Yan · Xiaoyan Li · Zheng Sun · Qingzhong Li · Lingpeng Meng
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    ABSTRACT: The metal–metal and metal–ligand bonds in the bimetallic sandwich compounds Pn*2M2 (Pn* = C8Me6; M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) have been investigated using the atoms in molecules (AIM) theory, electron location function (ELF), and electron decomposition analysis (EDA). The calculated results indicate that the strength of the metal–metal (M–M) bond and the coordination mode of the Pn* ligands to a pair of metal atoms depend on the d electron configuration of the transition metal. The more unpaired d electrons, the higher the coordination number of the metal to the ligands, which increases from η1 to η5. The stronger the metal–ligand interaction, the weaker the contribution of the electrostatic interaction to the metal–ligand interaction. The strength of the M–M bonds increases in the sequence M = Sc < Ti < V, and decreases in the sequence V > Cr > Mn > Fe > Co > Ni > Cu. The V–V bond is the strongest of the studied dinuclear first-row transition metal–(C8Me6)2 complexes. The studied M–M bonds are metallic bonds and have a partially covalent character, except for Sc–Sc which is a covalent bond and Cu–Cu which is an electrostatic interaction.
    No preview · Article · Nov 2015 · New Journal of Chemistry
  • Ting Lang · Xueying Zhang · Lingpeng Meng · Yanli Zeng
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    ABSTRACT: The region of positive electrostatic potentials (σ-hole) has been found along the extension of the C–I bond in the iodine-ylide CH2IH, which suggests that the iodine-ylide could interact with nucleophiles to form weak, directional noncovalent interactions. MP2 calculations confirmed that the I···N σ-hole interaction exists in the CH2IH···NCX (X = H, F, Cl, Br, I) bimolecular complexes. The NCCl···CH2IH···NCX (X = H, F, Cl, Br, I) termolecular complexes were constructed to investigate the weakly bonded σ-hole interactions to be strengthened by Cl···C halogen bond. And then, the NCY···CH2IH···NCCl (Y = H, F, Cl, Br, I) termolecular complexes were designed to investigate the enhancing effects of the I···N σ-hole interaction on the Y···C halogen/hydrogen-bonded interactions. Accompany with the mutual enhancing processes of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing termolecular complexes, both the I···N σ-hole interactions and Y···C halogen/hydrogen-bonded interactions become more polarizable.
    No preview · Article · Sep 2015 · Structural Chemistry
  • Nannan Sun · Baoen Xu · Shasha Zhao · Zheng Sun · Xiaoyan Li · Lingpeng Meng
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    ABSTRACT: First-principles calculations were performed to investigate the influences of Al, Ti and Nb doping on the structure, the hydrogen dissociation energy, the electronic structure and the diffusion path of H atom in Mg(BH4)2(001) surface. The calculated occupation energies indicate that substitution of Mg atom with Ti is the easiest, with Al is a little harder, and with Nb is the most difficult. The doping can reduce the strengths of B-H bonds around the dopants thus favours the dissociation of these H atoms. In comparison, the Nb doping shows the most outstanding effect and the Al doping has the least influence on the dissociation of hydrogen atoms. The minimum energy pathways (MEP) calculations indicate that the substitutions with Ti and Nb can reduce the energy barriers of hydrogen diffusion and thus facilitate H diffusion in the Mg(BH4)2(001) surface, whereas the substitution with Al is not an effective technique for improving the hydrogenation/dehydrogenation performance of Mg(BH4)2. © 2015 Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
    No preview · Article · Sep 2015 · International Journal of Hydrogen Energy
  • Lei Gao · Xueying Zhang · Lingpeng Meng · Yanli Zeng
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    ABSTRACT: The character of the bridged hydrogen atom (Hb) of B2H6 has become a hot issue in recent years. In this work, the complexes B2H6 · · · NH3, B2H2X4 · · · nNH3 (n = 1, 2) and 2HF · · · B2H2X4 · · · 2NH3 (X = Cl, Br, I) were constructed and studied based on the M06-2X calculations to investigate how to enhance the Hb · · · N hydrogen-bonded interaction. When the terminal hydrogen atoms (Ht) of B2H6 were replaced by X (X = Cl, Br, I) atoms, the Hb · · · N hydrogen bond were strengthened. According to the electrostatic potentials in B2H2X4, two HF molecules were added to the interspace of the B-H-B-H four-membered ring of the B2H2X4 · · · 2NH3 complexes, and H · · · X hydrogen bond formed, resulting in further enhancing effect of Hb · · · N hydrogen bond. As a result, the positive cooperative effect of Hb · · · N hydrogen bond and H · · · X hydrogen bond do enhance the interactions of each other. The two measures not only enhance the strength of Hb · · · N hydrogen bond, but also achieve the goal to make the Hb · · · N hydrogen bond perpendicular to B · · · B direction. Graphical Abstract Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammoniaᅟ
    No preview · Article · Sep 2015 · Journal of Molecular Modeling
  • Mei Zhang · Xueying Zhang · Lingpeng Meng · Qingzhong Li · Xiaoyan Li
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    ABSTRACT: The viability and properties of double- (Cp2M) and triple-decker (Cp3M2) sandwiches formed from half-sandwiches (CpM, Cp = C5H5; M = Li, Na, K, Be, Mg, Ca, Fe, Co, Ni, Cu, and Zn) are discussed based on the geometry, energy, HOMO-LUMO gap, and topological properties. The calculated results show that the alkali metals and transitional metals (Fe, Co, Ni) with more unpaired electron are more inclined to form high-symmetry sandwich complexes than the alkaline earth metals. The Cp2M and Cp3M2 symmetries for M = Cu and Zn are low. In Cp2M and Cp3M2, the electrostatic and π orbital interactions are dominant. For Cp3M2, the contributions of orbital interaction to the total M-C interaction and of σ-type interaction to the orbital interaction are larger than those in Cp2M. The nature of the M-C bond is well correlated to its bond length. The shorter the M-C bond, the more covalent it is.
    No preview · Article · Aug 2015 · Journal of Molecular Modeling
  • Shasha Zhao · Baoen Xu · Nannan Sun · Zheng Sun · Yanli Zeng · Lingpeng Meng
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    ABSTRACT: The electronic structures, dehydrogenation properties and diffusion path of an H atom in pure and transition metal substituted Mg(BH4)2·2NH3 were investigated using the first-principles calculations. The occupation energies of dopants indicate that substituting Ti for an Mg1 atom is the easiest, while Ni and Nb substitutions are somewhat difficult. The electronic density of states and the topological analysis of electron density reveal the covalent characteristics of the N–H and B–H bonds and the weak ionic interaction between M (the metal atoms) and the NH3 and BH4 groups. The substitutions of Ti, Ni and Nb increase the interaction between metal and N atoms, which stabilize the NH3 groups and inhibit the release of ammonia during dehydrogenation. The hydrogen removal energies indicate that Ti, Ni or Nb doping weakens the interactions between B and H atoms, thereby facilitating the dissociation of B–H bonds in Mg(BH4)2·2NH3. The minimum energy paths of H diffusion demonstrate that the substitutions can reduce the energy barrier and thus favor H diffusion in the bulk phase. Thus, substitution is an effective technique for improving the hydrogenation/dehydrogenation performance of Mg(BH4)2·2NH3 hydrogen storage material.
    No preview · Article · Jul 2015 · International Journal of Hydrogen Energy
  • Feifei Lu · Xiaoyan Li · Zheng Sun · Yanli Zeng · Lingpeng Meng
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    ABSTRACT: Although the geometries of Cp*4Al4(Cp*=C5Me5) and Cp4Al4(Cp=C5H5) are similar, Cp*4Al4 is more stable than Cp4Al4. Cp*2Al2I2 is the first complex involving an Al(II)-Al(II) bond to be supported by Cp-type ligands. In this work, the stability of Cp*4Al4 and Cp4Al4 (Cp=C5H5), the nature of M-M bonding in Cp2M2X2 (M=B, Al, and Ga), and the influences of the X atom on the M-M bonds have been analyzed and compared within the framework of the atoms in molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), and natural bond orbital (NBO) analysis. The calculated results show that Cp*4Al4 is more stable than Cp4Al4 because of H•••H interactions between the methyl groups on the same and different Cp rings and not because of the Al-Al bonds. In Cp2M2X2, the B-B bond is stronger than the Al-Al and Ga-Ga bonds. The B-B bond is most consistent with covalent bonding, whereas the Al-Al and Ga-Ga bonds are more consistent with metallic bonding. The strengths of the B-B bond increase in the sequence X=F, Cl, Br, and I, whereas the Al-Al and Ga-Ga bonds decrease in the sequence X=F, Cl, Br, and I. The different change tendencies arise from the different M-M bonds and the orbital interactions between atoms X and M.
    No preview · Article · Jun 2015 · Dalton Transactions
  • Source
    Cuicui Liu · Yanli Zeng · Xiaoyan Li · Lingpeng Meng · Xueying Zhang
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    ABSTRACT: Ab initio calculations were carried out in a systematic investigation of P···π pnicogen-bonded complexes XH2P···C2H2/C2H4 and FH2P···C2R2/C2R4 for X = H, CH3, OH, CN, Br, Cl, NO2, F, and R = F, CH3, as well as corresponding Br···π halogen-bonded complexes XBr···C2H2. Both the electron-withdrawing and electron-donating substituents in the electron acceptor have enhancing effects on the strength of P···π interactions. The electron-donating group in the electron donor leads to strengthening while the electron-withdrawing group leads to weakening of P···π interactions. The studied P···π and Br···π interactions are similar and are typically "closed-shell" non-covalent character in nature. Moreover, analyses of natural bond orbital and density difference of molecular formation indicated that charge transfer and polarization also play important roles in P···π interactions. The substituents have direct effects on the molecular electrostatic potential, and the charge transfer amount and extent of polarization of the P···π interaction are also specific to each substituent.
    Full-text · Article · Jun 2015 · Journal of Molecular Modeling
  • Wei Li · Yanli Zeng · Xiaoyan Li · Zheng Sun · Lingpeng Meng
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    ABSTRACT: The positive electrostatic potentials (ESP) outside the σ-hole along the extension of OP bond in OPH3 and the negative ESP outside the nitrogen atom along the extension of the CN bond in NCX could form the Group V σ-hole interaction OPH3 ⋯NCX. In this work, the complexes NCY⋯OPH3 ⋯NCX and OPH3 ⋯NCX⋯NCY (X, YF, Cl, Br) were designed to investigate the enhancing effects of Y⋯O and X⋯N halogen bonds on the P⋯N Group V σ-hole interaction. With the addition of Y⋯O halogen bond, the VS, max values outside the σ-hole region of OPH3 becomes increasingly positive resulting in a stronger and more polarizable P⋯N interaction. With the addition of X⋯N halogen bond, the VS, min values outside the nitrogen atom of NCX becomes increasingly negative, also resulting in a stronger and more polarizable P⋯N interaction. The Y⋯O halogen bonds affect the σ-hole region (decreased density region) outside the phosphorus atom more than the P⋯N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X⋯N halogen bonds. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
    No preview · Article · Apr 2015 · Journal of Computational Chemistry
  • Wenjie Wu · Xiaoyan Li · Lingpeng Meng · Shijun Zheng · Yanli Zeng
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    ABSTRACT: The properties of inorganic benzenes have been investigated by means of second-order MøllerPlesset perturbation theory (MP2) calculations and "quantum theory of atoms in molecules" (QTAIM) studies. In this work, the σ and π electron densities were separated from the total electron densities, and therefore it could be possible to evaluate the contributions of σ electrons and π electrons to the chemical bonds and chemical properties of the inorganic benzenes. The following conclusions are given: (1) The π-attractors' positions are correlative with respective atomic radii. With the atom number increasing in the same period, the attractor of π-electron densities becomes closer to respective nucleus. With the atom number increasing in the main group, the position of the π-attractor becomes farther from respective nucleus. (2) For the chemical bonds of the inorganic benzenes rings, their strength is determined by σ-electron densities, not π-electron densities; their bonding character is mainly determined by the σ-electron density, however, the role of π-electron density could not be neglected. (2) For the studied inorganic benzenes, the ELFπ values are relevant with the differences of the electronegativity between the neighboring atoms of the inorganic benzenes rings, Δχ(X,Y). The smaller difference of Δχ(X,Y), the higher value of ELFπ, results in more aromatic properties of the inorganic benzenes.
    No preview · Article · Feb 2015 · The Journal of Physical Chemistry A
  • Xiayan Zhang · Xiaoyan Li · Yanli Zeng · Zheng Sun · Lingpeng Meng
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    ABSTRACT: The influence of metal doping on σ/π-type copper(I)•••thiophene interactions and the nature of Cu•••π/S bonding have been investigated. Our calculated results show that Li, Na, K, Ca and Sc atom doping on thiophene enhance the copper(I)•••thiophene interactions. Enhancement factors are determined by the electrostatic potential of thiophene molecular surface and the electronic configuration of the doping metal. The more negative electrostatic potential, the stronger is the interaction. The influence of the d-block transition metal element (Sc) is larger than that of s-block main group metal elements. Both the σ and π type Cu•••thiophene interaction are of moderate strengths and display partial covalent characters. Linear relationships exist between the topological properties (ρ(rc), ∇2ρ(rc), δ(A, B) and Hc) at the BCP and the bond lengths d(Cu•••π/S). When the Cu•••π/S bond length became shorter, larger ∇2ρ(rc), δ(A, B) and smaller Hc values are to be predicted, resulting in greater covalent character of Cu•••π/S bonding.
    No preview · Article · Oct 2014 · Dalton Transactions
  • Peisi Zhang · Baoen Xu · Xiaoyan Li · Yanli Zeng · Lingpeng Meng
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    ABSTRACT: The electronic structures and bonding characters, the occupation energies of dopants, as well as the formation energies of Frenkel defects in pure LiBH4 center dot NH3 and in Mg- and Al-substituted LiBH4 center dot NH3 were investigated by using first-principles calculations. The occupation energies show that the substitutions with Mg and Al destabilize LiBH4 center dot NH3 and that Mg substitution is easier than Al substitution. Substitution with Mg or Al partly reduced interactions between B-H and N-H atoms, thus improving the dehydrogenation property of LiBH4 center dot NH3. At the same time, substitution with Mg or Al increases the interactions between metal and N atoms, which stabilize the NH3 group and inhibit the release of NH3 during dehydrogenation. The formation energy of Frenkel defects indicates that Mg or Al doping facilitates the formation of Frenkel defects. Our theoretical studies show that Mg and Al are good candidates but Al is better than Mg for improving the dehydrogenation property of LiBH4 center dot NH3. Copyright (c) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
    No preview · Article · Oct 2014 · International Journal of Hydrogen Energy
  • Xiayan Zhang · Decheng Meng · Xiaoyan Li · Lingpeng Meng · Zheng Sun
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    ABSTRACT: The nature of metal-metal bonding in [CpM(CO)(3)](2) (M = Cr, Mo, W; Cp = C5H5) was characterized within the framework of the atoms in molecules theory, electron localization function, and molecular formation density difference. Calculated results show that both the electrostatic and the orbital interaction play important roles in the [CpM(CO)(3)](2), and the electrostatic proportions increase in the sequence of M = Cr, Mo, and W. Moreover, the strengths of M-M bond are weaker than single bond. Therefore, the M-M bonds in [CpM(CO)(3)](2) (M = Cr, Mo, and W) cannot be classified as typical covalent single bond. Among them, the Cr-Cr interaction is weak and that Mo-Mo and W-W interactions have moderate strength. They all belong to metallic bonds and have partially covalent characters, the metallic nature of the M-M bond increases in the sequence of Cr, Mo, and W. (c) 2014 Elsevier B.V. All rights reserved.
    No preview · Article · Oct 2014 · Journal of Organometallic Chemistry
  • Suhong Huo · Decheng Meng · Xiayan Zhang · Lingpeng Meng · Xiaoyan Li
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    ABSTRACT: The nature of E–M bonds in CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η 5-C5H5) donor–acceptor sandwiches was studied using the atoms in molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), and natural bond orbital analysis (NBO) methods. Both topological and orbital analysis show that the E atom determines the bond strength of the E–M bonds, while the M atom has little influence on it. E–M bond strength decreases in the order E = B, Al, and Ga. The EDA analysis shows that the electrostatic character decreases following the sequence E = B > Al > Ga. Not only the s orbital, but also the p orbital of the E/M atom participates in formation of the E–M bond. The interactions of E and M with Cp are different. The M–Cp interaction is purely electrostatic while the E–Cp interaction has a partly covalent character. Graphical Abstract Left Three-dimensional (3D) cross section electron localization function through the molecules of CpE-MCp (E = B, Al, Ga; M = Li, Na, K). Blue Core C(E/M) basins, red valence V(E, M) basins, green bonding V(C, C) basin. Right Molecular graph of CpE-MCp
    No preview · Article · Oct 2014 · Journal of Molecular Modeling
  • Na Han · Yanli Zeng · Cuihong Sun · Xiaoyan Li · Zheng Sun · Lingpeng Meng
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    ABSTRACT: Halogen bonding (XB) as an emerging noncovalent interaction, due to its highly directional and devisable, has given rise to considerable interest for constructing supramolecular assemblies. In this work, the newly developed density functional M06-2X calculations and the quantum theory of "atoms in molecules" (QTAIM) studies were carried out on a series of N•••I halogen bonding to investigate the influence of Lewis bases (XB acceptors) on the XB. For the Lewis base C6-nH6-nNn (n = 1, 2, 3), with the increasing number of nitrogen atom in the aromatic ring, the most negative electrostatic potentials (VS, min) outside the nitrogen atom becomes less negative and the XB becomes weaker. The positive cooperativity exists in the Y--C6H5N•••C6F5I, Y--C4H4N2•••C6F5I, and Y--C3H3N3•••C6F5I (Y- = Cl-, Br-, I-) termolecular complexes: the H-bond or anion-π interactions have the ability to enhance the N•••I halogen bond, and vice versa. With the addition of halogen anions to the XB acceptor, the XB become more covalent, more electronic charge transfer from the XB acceptors to donors, the XB acceptors become more energetic stabilization and XB donors become more destabilization, the atomic volume attraction of both the nitrogen and iodine atoms become more obvious. From the view of the Laplacian of electron density function, for the XB acceptor, the reactivity zone is the region of valence shell charge concentration (VSCC), where have a (3, -3) critical point (CP) and referred to as lump, thus the XB interaction can be classified as lump-hole interaction. The more negative of VS,min outside the nitrogen atom, the stronger of the XB, resulting in the greater of the distance between the (3, -3) CP and the nitrogen nucleus.
    No preview · Article · Aug 2014 · The Journal of Physical Chemistry A
  • Wei Li · Yanli Zeng · Xueying Zhang · Shijun Zheng · Lingpeng Meng
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    ABSTRACT: The σ-hole interaction, which occurs between the covalent IV-VII atoms and nucleophilic substances, has become a hot issue of weak interaction. In this work, NCFO[double bond, length as m-dash]PX3(NCF)n (X = F, Cl, Br, H, CH3; n = 0, 1, 2) complexes were constructed and studied based on the second-order Møller-Plesset perturbation theory (MP2) calculations to investigate the enhancing effects of group V σ-hole interactions on the FO halogen bond. With increasing n, the FO halogen bond becomes stronger, indicating that the group V σ-hole interactions could enhance the FO halogen bond. As the capacity of donating electrons of X increases, the most negative electrostatic potentials outside the oxygen atom of O[double bond, length as m-dash]PX3(NCF)n (n = 0, 1, 2) become more negative, resulting in a stronger FO halogen bond. In the formation of a FO halogen bond, along the sequence of X = F, Cl, Br, H, CH3 of the negative sites O[double bond, length as m-dash]PX3, the electric field of the lone pair of oxygen becomes greater and causes a larger decrease in electron density outside the fluorine atom. On the other hand, with increasing n from 0 to 2, the group V σ-hole interactions also increase the electric field of lone pair of oxygen and results in a larger decrease in electron density outside the fluorine atom.
    No preview · Article · Aug 2014 · Physical Chemistry Chemical Physics
  • Feifei Lu · Xiaoyan Li · Yanli Zeng · Xueying Zhang · Lingpeng Meng
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    ABSTRACT: Factors affecting the Cu•••Cu distance in copper(I) complexes with the N-heterocyclic carbene (NHC), Bis-NHC and N-phosphinomethyl-functionalized NHC (NHCP) ligands have been investigated by quantum chemistry and topological analysis of electron density. The calculated results show that the ligands, ring size and shape, substitution pattern of NHC/NHCP, and overall charge of the system are factors that affect the Cu•••Cu distance. The NHC ligand and an overall positive charge of the system lead to short Cu•••Cu distance. Topological analysis shows that there are attractions between the two Cu atoms. And the Cu•••Cu attractions in the eight-membered systems and in the 10-membered cation systems are moderately strong and belong to closed-shell type, which have partially covalent shared-closed interactions. Whereas the same interactions in the 12-membered cation system and in the neutral system with Br are weak and belong to closed-closed interactions.
    No preview · Article · Jul 2014 · New Journal of Chemistry
  • Baoen Xu · Mingyue Li · Xiaoyan Li · Peisi Zhang · Lingpeng Meng
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    ABSTRACT: The influences of Cr and Zr dopants on the electronic structure and the hydrogen adsorption of the Mg2Ni (0 1 0) surface have been studied by using the first-principles method. The calculated results show that Cr/Zr substitutions increase the activity of the Mg2Ni (0 1 0) surface, reduce the Ni–Mg and Ni–Ni interactions in Mg2Ni, and increase the hollow size between two atoms, which would aid hydrogen adsorption and further diffusion. As the hydrogen absorbs on clean Mg2Ni (0 1 0) surface, three stable hydrogen absorption sites are determined: the top sites of the Ni atom as well as the Ni–Ni and Mg–Ni bridge sites. Substituting the Ni atoms on the Mg2Ni (0 1 0) surface with Cr or Zr increase the number of stable hydrogen adsorption sites, decrease the hydrogen adsorption energy, and improve the hydrogen storage capacity of Mg2Ni. For both clean and Cr/Zr-doped Mg2Ni (0 1 0) surfaces, the most stable adsorption site is the Ni–M (M = Ni, Cr, or Zr) bridge site. Density of states calculations show that the adsorption on Ni–M bridge site occurs from the overlap of the H 1s and M outermost s states. All of the calculated results show Zr and Cr atoms, especial Zr atom, to be good candidates for improving the hydrogen storage capacity of Mg2Ni.
    No preview · Article · Jul 2014 · Journal of Alloys and Compounds