文献类型：期刊文献

中文题名：Density functional study of Al-doped Au clusters

英文题名：Density functional study of Al-doped Au clusters

作者：冯晓娟[1];曹廷廷[1];梁晓[1];罗有华[1];赵丽霞[1]

机构：[1]Department of Physics, East China University of Science and Technology, Shanghai 200237, China

年份：2009

期号：7

起止页码：2709

中文期刊名：中国物理B：英文版

外文期刊名：Chinese Physics

收录：CSTPCD;;Scopus;CSCD:【CSCD2011_2012】；

基金：Project supported in part by the National Natural Science Foundation of China （Grant No 10174086） and the Foundation for the research starting of East China University of Science and Technology （Grant No YK0142109）.

语种：中文

中文关键词：密度泛函理论;金原子团簇;铝掺杂;平衡几何;原子轨道;电子特性;二维结构;三维结构

外文关键词：AunAl clusters, equilibrium geometries, electronic properties, NBO analysis

摘要：The equilibrium geometries and electronic properties of Au n Al,up to n = 13,have been systematically investigated using the density functional theory.The results show that,for the Au n Al clusters,two patterns are identified.Pattern one(n = 2,3,8),the lowest-energy geometries prefer two-dimensional structures.Pattern two(n = 4 7,9-13),the lowest-energy geometries prefer three-dimensional structures.According to the analysis of the binding energy and the fragmentation energy,Au n Al clusters with odd n are found to be more stable than those with even n.The same trend of alternation can be illuminated according to the computational results in the HOMO-LUMO gap,the ionization potential,and the electron affinities.The Al atom not only changes the structures of pure gold clusters,but also enhances their stabilities.NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.
The equilibrium geometries and electronic properties of AunAl, up to n=13, have been systematically investigated using the density functional theory. The results show that, for the AunAl clusters, two patterns are identified. Pattern one （n=2, 3, 8）, the lowest-energy geometries prefer two-dimensional structures. Pattern two （n=4-7, 9-13）, the lowest-energy geometries prefer three-dimensional structures. According to the analysis of the binding energy and the fragmentation energy, AunAl clusters with odd n are found to be more stable than those with even n. The same trend of alternation can be illuminated according to the computational results in the HOMO-LUMO gap, the ionization potential, and the electron affinities. The Al atom not only changes the structures of pure gold clusters, but also enhances their stabilities. NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.