Xiao-Juan Feng

East China University of Science and Technology, Shanghai, Shanghai Shi, China

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Publications (15)23.03 Total impact

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    ABSTRACT: We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium doped lithium clusters VLin (n=1-13). The stabilities of VLin clusters were determined through geometrical and electronic optimizations. It is found that the growth pattern of VLin in 3-space follows adding a Li atom capped on VLin-1 clusters. All doped clusters show larger relative binding energies compared with pure Lin+1 partners and display tunable magnetic properties. When n=8-13, the VLin clusters adopt a cage-like structure with an endohedral V atom and are identified as superatoms with their magnetic moments successively decreasing from 5µB to 0µB. The isolated VLi8 superatom is emphasized due to its robust magnetic moment as well as high structural and chemical stabilities analogue of a single Mn2+ ion. Molecular orbitals analysis shows VLi8 has an electronic configuration 1S21P61D5, exhibiting Hund's filling rule of maximizing the spin like atoms. Electronic shell structures of 1S2 and 1P6 are virtually unchanged in Li9 cluster as the V atom substitutes the embedded Li atom, indicating the electron-shell closing model is valid for explaining its structures and stabilities. The results show that the tailored magnetic building blocks for nanomaterials can be formed by seeding magnetic dopants into alkali-metal cluster cages.
    The Journal of Physical Chemistry A 11/2013; · 2.77 Impact Factor
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    ABSTRACT: By using density functional theory (DFT) and MP2 method, we optimized the plane-form, chair-form, and boat-form of X3Y3H6 (X=B, Al, Ga, In Y=N, P, As, Sb) clusters. The results indicate that the plane form of X3N3H6 clusters are more stable than chair and boat form. For other considered clusters, the chair form is more stable than plane and boat form. The difference in energy between chair form and boat form are no more than 0.2eV. B3N3H6 cluster is the most stable among considered clusters by calculating binding energy, and the stability of In3Sb3H6 cluster is the lowest. In addition, the binding energy of B3N3H6 cluster is 5.009 eV, and only 0.74eV lower than that of C6H6(5.749eV). By using AdNDP method, we found that B3N3H6 cluster has six π-electrons. According to Huckel’s 4n+2 rule, it should be π aromatic, which also explains the stability of planar structure for B3N3H6 cluster. Other considered clusters are apt to chair form owing to pseudo-Jahn-Teller effect.
    Computational and Theoretical Chemistry 01/2013; · 1.14 Impact Factor
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    ABSTRACT: Taking Au38 as a prototype, hollow cages with different arrangements and those stuffed by a different number of atoms have been studied by using the scalar relativistic density functional theory. The global minimum structures of Au 38i (i = 0, ±1) are found to exhibit low symmetry core-shell structures: Au38 and Au 38− feature a four-atom tetrahedral core and Au 38+ possesses a six-atom octahedron core. For the neutral Au38, the tube-like structure has the highest chemical stability. The obtained information forms the basis for future chemisorption studies to unravel the catalytic effects of gold nanoparticles.
    Journal of Cluster Science 03/2012; 24(1). · 1.11 Impact Factor
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    ABSTRACT: In the frame of density functional theory, the lowest energy structures of Au32−nAgn (n=1–31) clusters are discussed by considering the hollow cage-like and space-filling structures. The calculated results show that the hollow cage-like and space-filling structures are competitive in energy. For Au32−nAgn clusters with sizes n=1, 2, 5–8, 11, 12, 16, and 18, the hollow cage-like structures are their lowest energy structures. And for the clusters with other sizes, the space-filling structures are the corresponding lowest energy structures. In addition, the Au31Ag cluster with the hollow cage-like configuration is found to be highly stable in structure, and even more stable than the icosahedral Au32 cluster. It believes that the experimentalists are interested in the finding above.
    Computational and Theoretical Chemistry. 12/2011; 976(s 1–3).
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    ABSTRACT: The lowest-energy structures and low-lying isomers of Pbn (n=13–18) clusters are obtained by using MP2 method. In the considered configuration and size range, it is found that the lowest-energy structures of Pbn clusters favor compact structures, which is different from the prolate structures of Snn clusters at the same size range. For the lowest-energy structures, our calculated dipole moments indicate that the Pb14 and Pb18 clusters possess large dipole moments, which are in good agreement with available experiment.
    Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 01/2010; 948(1):11-14.
  • Li-Xia Zhao, Xiao-Juan Feng, Meng Zhang, You-Hua Luo
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    ABSTRACT: The geometries, stabilities, and electronic properties of Au n La (n=2–8) clusters have been systematically investigated by using density-functional theory. The results show that the doped La atom prefers to locate at the center site with the number of Au atom increasing from 2 to 8. Furthermore, the Au n La clusters are more stable than the Au n+1 clusters. The charges transfer from La atom to Au atoms at n=2–4, but charge-transferring is reversed at n=5. KeywordsAu n La clusters–Equilibrium geometry–Electronic property–Charge transfer
    Journal of Cluster Science 01/2010; 21(4):701-711. · 1.11 Impact Factor
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    ABSTRACT: The geometries, electronic, and magnetic properties of the Au7Hn (n = 1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even–odd alternation of the magnetic moments is observed in the Au7Hn systems indicating Au7Hn clusters possess tunable magnetic properties by adding even or odd number of H atoms.
    Journal of Molecular Structure THEOCHEM 10/2009; 911(s 1–3):65–69. · 1.37 Impact Factor
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    ABSTRACT: The geometries, electronic, and magnetic properties of the 3d transition-metal-doped gold cluster: M@Au6 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that all the ground states of the M@Au6 clusters doped with an open d shells transition-metal atom are planar structures, in which the transition metal atom is located in the center of an Au6 ring. All doped clusters show larger relative binding energies compared with pure Au7 cluster, indicating doping by 3d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster. The magnetism calculations demonstrate that the magnetic moments of M@Au6 clusters vary from 0 to 4 μB by doping different transition-metal atoms into Au6 ring, suggesting that M@Au6 could have potential utility in new nanomaterials with tunable magnetic properties.
    The Journal of Physical Chemistry C 04/2009; 113(16). · 4.84 Impact Factor
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    ABSTRACT: We have systematically studied the structural and electronic properties of LuSin clusters with density functional theory. Especially, we employ an genetic algorithm (GA) global search to generate more than 300 configurations and to ensure that the lowest-energy structures of LuSin clusters are reliable. We find that all the most stable structures of LuSin clusters can be considered as a substitution of Lu atom for a Si atom in the lowest-energy structures of pure Sin+1 clusters. The magic numbers of the different sized LuSin clusters appear atn = 5, 8. The HOMO–LUMO gaps (<1 eV for n = 1–12) suggest that Lu doping distinctly decreases the conduction band gap and increases metallic properties.
    Journal of Molecular Structure THEOCHEM 02/2009; 895:148-155. · 1.37 Impact Factor
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    ABSTRACT: The structural growth sequences and electronic properties of Aun (n=14+6m and m=0, 1, 2, 3, 4, 5, 6, and 10) clusters have been investigated using the DMol3 DFT package. The structures of Aun (n=20, 26, 32, 38, 44, 50, and 74) are obtained in turn by directly adding a gold ring of six atoms on the tubelike configuration of Au14 cluster. These tubelike gold clusters are all highly symmetric cages. Their average atomic coordination numbers, nearest-neighbor distances and average tube radius are very near. The average binding energies of Aun clusters increase substantially with size n. Au14, Au26, and Au44 have larger energy gaps and ionization potentials than their neighboring clusters. During the studied clusters, Au74 cluster has the highest average energy, ionization potential and the lowest electron affinity, which are corresponding to its highest structural and chemical stability, respectively.
    Physica B Condensed Matter 01/2009; 404:1705-1708. · 1.28 Impact Factor
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    ABSTRACT: The geometric and electronic properties of the Au5Al cluster in its neutral and anionic charge states have been investigated using density-functional theory (DFT) at the PW91PW91 level. The nonplanar capped pyramid-type or headstand funnel structures are found to be the equilibrium geometric structures of Au5Al and Au5Al− clusters. Al atom prefers bonding in the center site of gold cluster. Also, the main features of the calculated molecular orbitals are well reproduced by one electron in Au5Al and Au5Al− clusters. NBO analysis indicates 6s orbital of Au atom hybridizes with 3s and 3p orbitals of Al atom in Au5Al cluster, and the electron changes from neutral to anionic cluster take place on all Au and Al atoms.
    Journal of Molecular Structure THEOCHEM 01/2009; 895:92-95. · 1.37 Impact Factor
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    ABSTRACT: For the small rhenium boride clusters, we carried out detailed calculations based on density-functional theory. The results indicate that the ratio of boron to rhenium with 2:1 and 4:3 possess higher stability among considered RemBnRemBn (m=1–3m=1–3, n=1–3mn=1–3m) clusters, which the ratio with 2:1 was also found in the corresponding bulk phase. In addition, we also investigated the magnetic moment of RemBnRemBn clusters. The results show that the magnetic moment of Re2B6Re2B6 cluster is as high as 4μB4μB. Furthermore, the origin of the magnetic moment is analyzed and discussed.
    Physica B Condensed Matter 12/2008; 403(s 23–24):4323–4327. · 1.28 Impact Factor
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    ABSTRACT: The structures and stabilities of B n O and B n O2 clusters with n≤6 are studied systematically by using density-functional theory. The lowest-energy structures of B n O clusters favor two-dimensional, and can be obtained from B n or B n−1O. For B n O2, unexpectedly, all of the most stable B n O2 clusters but B6O2 are linear. Furthermore, in B n O2 clusters, the longer the distance between two O atoms, the more stable the structure. To investigate the relative stability of considered clusters, binding energies per atom, reaction energies, and fragmentation energies are also calculated and discussed.
    Journal of Cluster Science 05/2008; 19(2):421-433. · 1.11 Impact Factor
  • Xiao-Juan Feng, You-Hua Luo
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    ABSTRACT: The geometries, stabilities, and electronic properties of Bn and AlBn clusters, up to n=12, have been systematically investigated by using the density-functional approach. The results of Bn clusters are in good agreement with previous conclusions. When the Al atom is doped in Bn clusters, the lowest-energy structures of the AlBn clusters favor two-dimensional and can be obtained by adding one Al atom on the peripheral site of the stable Bn when n<or=5. Starting from n=6, the lowest-energy structures of AlBn clusters favor three-dimensional and can be described as an Al atom being capped on the Bn clusters. The average atomic binding energies, fragmentation energies, and second-order energy differences are calculated and discussed. Maximum peaks were observed for clusters of sizes n=5, 8, 11, especially for the AlB8 cluster, implying that these clusters possess relatively higher stability. The adiabatic IP and EA of AlBn and Bn clusters are discussed and compared with some available experimental results. A distinct phenomena for AlBn clusters is that all even n, but n=10, have higher adiabatic ionization potentials than odd n.
    The Journal of Physical Chemistry A 04/2007; 111(12):2420-5. · 2.77 Impact Factor
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    ABSTRACT: The geometries and electronic properties of gold clusters doped with atoms containing 3p valence electrons (MAun ; M = Al, Si, P, S, Cl; n = 2−8) have been systematically investigated using density functional theory (DFT) at the PBE/LANL2DZ level. A number of low-energy isomers are identified for neutral MAun clusters. It is found that doping with different 3p impurity atoms can drastically influence the geometrical structures, relative stabilities, electronic properties, and growth-pattern behaviors of gold clusters, which is very different from the case of 3d transition-metal impurity doped Aun clusters. Partially filled 3p electron impurities can stabilize Au clusters. In particular, SiAu4 cluster with T d symmetry have been found to have highly stable geometries and electronic structures with binding energies of 2.43 eV per atom (0.96 eV higher than pristine Au5 clusters), large HOMO-LUMO gaps (2.17 eV), and vertical ionization potentials of 8.68 eV. Using scalar relativistic molecular dynamics at T = 300 K, we show that the T d symmetry structure of SiAu4 is stable. The frontier molecular orbitals (HOMO and LUMO) and the partial densities of states (PDOS) show that strong hybridization occurs between the atomic orbitals of Si and Au atoms, resulting in strong Si-Au bonding. In addition, the vertical ionization potential, the vertical electron affinity, and charge transfers of MAun clusters have also been analyzed. Our results are in good agreement with available experimental data.
    The European Physical Journal D 67(1). · 1.51 Impact Factor