Q.-E. Zhang

Xiamen University, Amoy, Fujian, China

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Publications (53)60.53 Total impact

  • J.Y. Qi · M.D. Chen · W. Wu · Q.E. Zhang · C.T. Au
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    ABSTRACT: In this paper, we report the design of models for interstellar molecules HCnN (n = 1–17) by means of the B3LYP density functional method. We performed geometry optimization and calculation on vibrational frequency. We find that the ground-state (G-S) isomers of HCnN (n = 1–17) are with the N atom located at one end and the H atom at the other end of a Cn chain; they are all linear except for HC2N which is bent. When n is odd, the Cn chain is polyacetylene-like whereas when n is even, the Cn chain displays a structure that is cumulenic-like in the middle of the Cn chain. It is found that the G-S isomers of odd-n HCnN (n = 1–17) are more stable than those of even-n ones. The finding is in accord with the relative intensities of HCnN recorded in laboratory investigations, and in consistent with the results of objects observed in interstellar media. We provide explanations for such a trend of even/odd alternation based on concepts of the highest vibrational frequency, bonding character, electronic configuration, incremental binding energy, nucleus-independent chemical shift, and dissociation channels.
    No preview · Article · Oct 2009 · Chemical Physics
  • J.Y. Qi · H. Liang · M.D. Chen · W. Wu · Q.E. Zhang · C.T. Au
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    ABSTRACT: In this paper, we report the design of numerous CnF3− (n = 1–9) models. By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. After comparison of structure stability, we found that the structures of ground-state (G-S) isomers of odd-n CnF3− (i.e., n = 3, 5, 7 and 9) are with the three fluorine atoms located at one end of the linear Cn chain. The G-S isomers of C2F3−, C4F3−, and C8F3− are with two fluorine atoms bonded to an end carbon of the Cn chain, and one fluorine atom bonded to the adjacent carbon atom. In other words, the two carbon atoms involved in bonding to the fluorine atoms are sp2 hybridized and the Cn chain is not linear. In the case of C6F3−, the G-S isomer is planar cyclic in structure, with each of the three carbon atoms at one side of the hexagonal C6 ring bonded to a fluorine atom. The Cn chain of G-S CnF3− (n = 3–9; C6F3− being the exception) isomers are polyacetylene-like. It is found that the odd-n G-S CnF3− (n = 1–9) are more stable than the adjacent even-n ones. The finding is in accord with the relative intensities of CnF3−observed in mass spectrometric studies. We provide explanations for such trend of even/odd alternation based on concepts of the geometrical structure, bonding character, atomic charges, vertical electron detachment energy, and incremental binding energy.
    No preview · Article · Apr 2009 · International Journal of Mass Spectrometry
  • J Y Qi · L Dang · M D Chen · W Wu · Q E Zhang · C T Au
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    ABSTRACT: In this paper, we report the design of numerous models of CsC(n)(-) (n = 1-10). By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. We found that the CsC(n)(-) (n = 4-10) clusters with Cs lightly embraced by C(n) are ground-state isomers. The structures are composed of C(n)(2-) and Cs(+) with the former being electronically stabilized by the latter. When n is even, the C(n) (n = 4-10) chain is polyacetylene-like. The CsC(n)(-) (n = 1-10) with even n are found to be more stable than those with odd n, and the result is in accord with the relative intensities of CsC(n)(-) (n = 1-10) observed in mass spectrometric studies. In this paper, we provide explanations for such trend of even/odd alternation based on concepts of the highest vibrational frequency, incremental binding energy, electron affinity, and dissociation channels.
    No preview · Article · Dec 2008 · The Journal of Physical Chemistry A
  • K. Tan · X. Lu · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: The geometric structures, stabilities of various isomers in TiP10 anion, neutral and cation were studied via density functional theory(DFT-B3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP10 cluster. The most stable TiP10+ and TiP10- clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital(FMO) investigation suggests that the most important metal-ligand bond in sandwich structure is indeed a δ bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum(n-1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to be 3.35 eV and 3.18 eV.
    No preview · Article · Dec 2008
  • J. Chen · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: The reaction mechanisms of group V transition metal oxide captions (M2 O5)m=1,2+ (M = V, Nb, Ta) with ethylene were studied by density functional theory with BP86 method. For the reaction (M2O5)m+ + C2H4 → (M2 O5)m-1M2O4+ + C2H4O, the bond V-O was broken after the transition state and the oxygen transfer happened. It has both cis and trans transition structures for the reaction of V2O5+ and C2H4, the path with the trans transition structure was energetically favorable. The calculation results show that when it reacted with C2H4, the (V2O5)m+ was highly exothermic, but the (M2O5)m+ (M = Nb, Ta) were slightly or even not exothermic. This is well in line with the experimental results. The different reactivity of the group V transition metal oxide cluster ions is attributed to the different bond strength of the metal-oxygen bonds.
    No preview · Article · Sep 2008
  • J. Yang · J.Y. Qi · M.D. Chen · Q.E. Zhang · C.T. Au
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    ABSTRACT: Making use of molecular graphics software, we have designed numerous models of HCn+ (n = 1–10) cationic clusters, and performed geometry optimization and vibrational frequency calculation by means of the B3LYP density functional method. The linear ground-state isomers of HCn+ (n = 1–10) are found to be linear with the hydrogen atom located at one end of the carbon chain. When n is odd, the carbon chain is polyacetylene-like in configuration whereas when n is even, the carbon chain displays a polyacetylene-like structure that fades into a cumulenic-like arrangement towards the carbon end. We detected trends of odd/even alternation in electronic configuration, energy difference, ionization potential as well as in certain bond length and certain atomic charge of the linear ground-state HCn+ (n = 1–10) isomers. The results reveal that the odd-n cationic clusters are more stable than the even-n ones; they match the relative yields of HCn+ clusters as revealed in mass spectrometric investigations.
    No preview · Article · May 2008 · International Journal of Mass Spectrometry
  • C. Zhu · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: 45 isomers of TinNm (n + m = 5, 6) clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For five-atom clusters Ti 3N2 and T12N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for Ti 4N cluster, the isomer with one nitrogen atom occupying the center of quasi-tetrahedron is the most stable. In the isomers of Ti4N 2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the six-membered ring configuration is the most favorable. Most linear structures can form weak-strong bonds alternately with higher energy. As regards to planar structures, the more Ti-N bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.
    No preview · Article · Jan 2008
  • X. Zhang · T.-T. Huang · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: The third-order nonlinear optical (NLO) properties of (ZnS)6-12 were investigated under the time dependent density functional theory (TDDFT) at B3LYP/Lanl2DZ + 6-31G* level. The static third-order susceptibilities Χ(3) and dynamic behavior of third-order polarizabilities γ in 0-2.5 eV were calculated by using the sum over states (SOS) method. The results show that the Χ3 of (ZnS)6-12 clusters are better than that of the other semiconducting clusters. (ZnS)7 and (ZnS)11, respectively, had a remarkable y value of -2.38 × 10-33 and 1.26 × 10-33 esu at 1.6 and 2.0 eV. The (ZnS)6-12 clusters can produce an obvious phenomenon of the third-order polarizabilities when they are excited in a large γ value area.
    No preview · Article · Jun 2007
  • M.D. Chen · J. Liu · Q.B. Chen · Q.E. Zhang · C.T. Au
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    ABSTRACT: Making use of the software of molecular graphics, we designed many patterns of CnS2− (n = 6–18) models. We carried out geometry optimization and calculation on vibrational frequency by means of the B3LYP density functional method. The most probable ground-state isomers of CnS2− (n = 6–18) are linear with the sulfur atom located at one end of the Cn chain. When n is even, the isomer is polyacetylene-like. The CnS2− (n = 6–18) with even number of carbon atoms are more stable than those with odd number, matching the peak pattern observed in studies of mass spectrometry. The trend of odd/even alternation is also detected in certain bond length, atomic charge, electronic configuration, the highest vibrational frequency, energy difference, electron detachment energy, and incremental binding energy of the most probable ground-state isomers.
    No preview · Article · Apr 2007 · International Journal of Mass Spectrometry
  • M.D. Chen · J.W. Liu · Dang · Q.E. Zhang · C.T. Au
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    ABSTRACT: We designed numerous models of CnN5- (n = 1-13) using molecular graphics software. Geometry optimization and calculation of vibration frequency were carried out by means of the B3LYP density functional approach. After comparison of structure stability, we found that the groundstate structure of CN5- shows a N4CN chain configuration whereas those of CnN5- (n = 2-13) contain a planar pentagonal ring compose of nitrogen and carbon atoms when n <= 8, and of carbon atoms only when 9 <= n. For odd-n ground-state isomers with 1< n <= 9, one carbon atom of the ring is bonded to a nitrogen atom and the other carbon atom(s) are bonded to a cyano (-CN) group. When n is even and with 2 <= n <= 10, all the carbon atom(s) within the ring are bonded to a cyano group. When n= 11-13, one of the carbon atoms of the ring is bonded to a straight NC2-, NC3- and NC4- chain, respectively, while the other carbon atoms of the ring are each bonded to a cyano group. The NC2- and NC4- chains show cumulenic-like structures whereas the NC3- chain shows polyacetylene-like structure. According to total energies, the CnN5- with even n are more stable than those with odd n, matching the peak patterns observed in the mass spectra of CnN5-. The trend of such odd/even alternation can be explained based on concepts of bonding characters, energy differences, electron affinities, and incremental binding energies.
    No preview · Article · Mar 2007 · European Journal of Mass Spectrometry
  • M D Chen · Q B Chen · J Liu · L S Zheng · Q E Zhang · C T Au
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    ABSTRACT: The ground-state structures of neutral, cationic, and anionic phosphorus clusters P(n), P(n)(+), and P(n)(-) (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The P(n)(+) and P(n)(-) (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.
    No preview · Article · Feb 2007 · The Journal of Physical Chemistry A
  • M.D. Chen · X.B. Li · J. Yang · Q.E. Zhang · C.T. Au
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    ABSTRACT: Making use of molecular graphics software, we designed numerous models of BeCn− (n = 1–8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the ground-state isomers of BeCn− (n = 1–8) are linear with the beryllium atom located at one end of the Cn chain, except that the linear BeC5− isomer is slightly higher in energy than the planar cyclic BeC5− isomer. When n is even, the Cn chain of BeCn− (n = 1–8) is polyacetylene-like whereas when at odd n, the carbon chain is cumulene-like. The BeCn− (n = 1–8) with even n are found to be more stable than those with odd n, and the result is in good accord with the relative intensities of BeCn− (n = 1–8) observed in mass spectrometric studies. In this paper, we provide satisfactory explanation for such trend of even/odd alternation based on concepts of bonding nature, electronic configuration, electron affinity, incremental binding energy, and dissociation channels.
    No preview · Article · Jun 2006 · International Journal of Mass Spectrometry
  • M D Chen · X B Li · J Yang · Q E Zhang · C T Au
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    ABSTRACT: Making use of the software of molecular graphics, we designed numerous models of C(n)()Be(2-) (n = 4-14). We carried out geometry optimization and calculation on vibration frequency by means of the B3LYP density functional method. After comparison of structure stability, we found that the ground-state isomers of C(n)()Be(2-) (n = 4-14) are linear with the beryllium atom located inside the C(n)() chain. When a side carbon chain is with an even number of carbon atoms, it is polyacetylene-like, whereas when a side chain is with an odd number of carbon atoms, it is cumulene-like. The C(n)Be(2-) (n = 4-14) clusters with an even number of carbon atoms are more stable than that with an odd number of carbon atoms, matching the peak pattern observed in accelerator mass spectrometry (AMS) and Coulomb Explosion Imaging (CEI) investigations of C(n)()Be(2-) (n = 4-14). The trend of such odd/even alternation is explained based on concepts of bonding characteristics, electronic configuration, electron detachment, and incremental binding energy.
    No preview · Article · May 2006 · The Journal of Physical Chemistry A
  • J.-S. Hong · X. Wang · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: Equilibrium geometries and electronic properties of transition metal clusters (Mn5, Mn6) have been investigated by means of the relativistic density functional approach. Present results show that these clusters exhibit rich structural varieties on the potential energy surfaces, while the spin polarization at each site and the corresponding magnetic moments are highly sensitive to structures. For Mn5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 μB, and Mn6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 μB. The more stable isomers of Mn5 and Mn6 correspond to different orientations of the atomic spins resulting from the interatomic exchange coupling.
    No preview · Article · Jan 2006
  • J. Chen · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: The mixed transition-metal clusters NbmRhn(m, n≤2) have been calculated using density functional theory and the structures, stabilities and bond formation discussed. The results show that the bond Nb-Nb is stronger than that of Nb-Rh, and the weakest bond is Rh-Rh. The straight line and fold line structures of Nb2Rh2 have the weak-strong alternately bonds and all the structures are stable under low spin multiplicity.
    No preview · Article · Nov 2005 · Acta Chimica Sinica -Chinese Edition-
  • C. Zhu · C.-S. Li · K. Tan · M.-H. Lin · Q.-E. Zhang
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    ABSTRACT: The cluster TixNy, (x≤3, y≤2) has been calculated by density functional theory (B3LYP) with effective core potential basis set. The results show that the spin multiplicity of the system was determined by Ti atoms of Ti2N. The negative charge of N was increased with its number of coordinate in Ti3N, and every Ti atom afforded about 0.3 charge to the N atom. From the analysis of Ti 2N2, the more the bonds are formed, the more stable the system is. The bond of N-N was weakened with increase of the number of the bonds of Ti-N.
    No preview · Article · Oct 2005 · Acta Chimica Sinica -Chinese Edition-
  • K. Tan · M.-H. Lin · N.-Q. Wang · Q.-E. Zhang
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    ABSTRACT: According to metal oxide cluster modeling principle, we have calculated TiO2(110) surfaces by means of density functional theory. The calculation results demonstrate that the theoretical description of solid character and electronic state explains the electronic behaviour of metal adsorbed on TiO2 surface. The surface energy gap and the electronic structures were compared with the experimental data. Our studies of model also demonstrate the efficiency of the other metal oxide surface.
    No preview · Article · Jun 2005
  • M. D. Chen · X. B. Li · L. Dang · H. Liang · Q. E. Zhang · C. T. Au
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    ABSTRACT: We have designed numerous models of CnP3+ (n=1–8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n=1–8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.
    No preview · Article · Mar 2005 · Journal of Molecular Structure THEOCHEM
  • M.D. Chen · X. B. Li · L. Dang · Q.E. Zhang · C. T. Au
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    ABSTRACT: We have designed numerolas models of CnP3+ (n = 1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n = 1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies. (c) 2005 Elsevier B.V. All rights reserved.
    No preview · Article · Mar 2005 · Journal of Molecular Structure THEOCHEM
  • K. Tan · M.-H. Lin · N.-Q. Wang · Q.-E. Zhang
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    ABSTRACT: Density functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nbn (n=2-6) clusters were determined via DFT computations. The potential function was constructed with parameters fitted to calculated results, and a global minimum "basin-hopping" algorithm was used to obtain minimum-energy structures of Nb clusters for n=7-20. The results are in good agreement with experiments and other calculations.
    No preview · Article · Jan 2005 · Acta Chimica Sinica -Chinese Edition-