Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters:Au_nM^-(1≤n≤8;M=In,Tl)

作     者：宋晓慧 张彩云 

作者机构：Department of Chemistry and Material ScienceShanxi Normal University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2015年第34卷第11期

页      面：1633-1640页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

主　　题：density functional theory geometric structure electronic and magnetic properties 

摘      要：The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM＂ clusters （l^n^8; M = In, TI） are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. The results show that doping with a single In/Tl atom can dramatically affect the ground-state geometries of gold clusters. The energy calculations show that the M-doped can enhance the stability of Aun＋（ clusters and change their chemical activities. NPA results show charge transfers occur among the atoms and valence electrons within one atom. The calculated energy gap shows the same odd-even alternation tendency with cluster size. Furthermore, both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms.