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First-principle Study of AunSc (n=2~13) Clusters
Gui-xian Ge*,Hong-xia Yan,Qun Jing
Author NameAffiliationE-mail
Gui-xian Ge* Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shihezi 832003, China geguixian@sina.com 
Hong-xia Yan Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shihezi 832003, China geguixian@sina.com 
Qun Jing Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shihezi 832003, China geguixian@sina.com 
Abstract:
The geometries, stabilities, electronic, and magnetic properties of AunSc clusters have been systematically investigated by density functional theory. The lowest energy structures of AunSc favor planar structure and the doped Sc atom does not disturb the frame of Aunclusters with n≤11. For n≥12, Sc atom is fully encapsulated by the Au cages. From the analysis of the second-order energy difference, the fragmentation energies, vertical ionization potential, vertical electron affinity, and HOMO-LUMO gap, the clusters with odd Au atoms possess relatively higher stabilities than their neighbor size. The doping of Sc atom can greatly improve the stability and change the sequence of chemical activity for Aun. For n≤11, the total magnetic moments of AunSc appear the alternation between 0.00 and 1.00 μB. The total magnetic moments are quenched when Sc is trapped into the Au cages with n≥12.
Key words:  AunSc cluster, Equilibrium geometry, Electronic property, Magnetic property
FundProject:
AunSc (n=2~13)团簇的第一性原理研究
葛桂贤*,闫红霞,井群
摘要:
采用密度泛函理论中的广义梯度近似(GGA)对AunSc(n=2~13)的几何构型进行优化,并对能量和电子性质进行了计算.结果表明,当n≤11时,AunSc的低能量结构是平面结构,且掺杂的Sc原子没有扰乱Aun的框架;当n≥12,Sc原子陷入了金团簇所形成的笼内.二阶能量差分、分裂能、电离势、亲和势和能隙表明Au3Sc、Au5Sc、Au7Sc、Au9Sc、Au11Sc和Au13Sc是较稳定的团簇;掺杂的Sc原子提高了纯金团簇的稳定性且改变了纯金团簇化学活性的;当n≤11时,AunSc的磁矩在0.000~1.000 μB振荡;对于n≥12,AunSc的磁矩出现了猝灭.
关键词:  AunSc团簇,几何结构,电子性质
DOI:10.1088/1674-0068/23/04/416-424
分类号: