Structural Stabilities of Ordered Nb4 Clusters on the Cu（111） and Cu（100） Surfaces  

作　　者：王晓春 朱梓忠 

机构地区：[1]Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005

出　　处：《Chinese Physics Letters》2007年第1期172-175,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 10374076.

摘　　要：Based on first-principles calculations, we show that very high-density periodic arrays of Nb4 clusters with both the tetrahedron and quadrangle configurations can be stably absorbed on the Cu（111） and Cu（100） surfaces, with the quadrangle configurations more stable than the tetrahedron ones. The strong covalent bonding between atoms within the Nb4 clusters contributes to the stability of Nb4 adsorptions on the Cu surfaces. The energy barriers for the tetrahedron to the quadrangle-Nb4 on Cu（111） and （100） are around 1.21 eV and 0.94 eV/cluster, respectively. The stable adsorption of high-density Nb4 on these surfaces should have important applications.Based on first-principles calculations, we show that very high-density periodic arrays of Nb4 clusters with both the tetrahedron and quadrangle configurations can be stably absorbed on the Cu（111） and Cu（100） surfaces, with the quadrangle configurations more stable than the tetrahedron ones. The strong covalent bonding between atoms within the Nb4 clusters contributes to the stability of Nb4 adsorptions on the Cu surfaces. The energy barriers for the tetrahedron to the quadrangle-Nb4 on Cu（111） and （100） are around 1.21 eV and 0.94 eV/cluster, respectively. The stable adsorption of high-density Nb4 on these surfaces should have important applications.

分 类 号：O4[理学—物理]