First-Principles Calculations of Atomic and Electronic Properties of Tl and In on Si(111)  

作　　者：戴宪起 赵建华 孙永灿 危书义 卫国红 

机构地区：[1]College of Physics & Information Engineering,Henan Normal University [2]Department of Physics,Zhengzhou Normal University

出　　处：《Communications in Theoretical Physics》2010年第9期545-550,共6页理论物理通讯（英文版）

基　　金：Supported by National Natural Science Foundation of China under Grant No.60476047;Program for Science & Technology Innovation Talents in Universities of Henan Province under Grant No.2008HASTIT030

摘　　要：The atomic and electronic structures of T1 and In on Si（111） surfaces are investigated using the firstprinciples total energy calculations. Total energy optimizations show that the energetically favored structure is 1/3 ML T1 adsorbed at the T4 sites on Si（111） surfaces. The adsorption energy difference of one T1 adatom between （√3 × √3） and （1 × 1） is less than that of each In adatom. The DOS indicates that TI 6p and Si 3p electrons play a very important role in the formation of the surface states. It is concluded that the bonding of TI adatoms on Si（111） surfaces is mainly polar covalent, which is weaker than that of In on Si（111）. So T1 atom is more easy to be migrated than In atom in the same external electric field and the structures of T1 on Si（111） is prone to switch between （√3 × √3） and （1 × 1）.

关 键 词：THALLIUM INDIUM silicon charge density adsorption first principles 

分 类 号：O562.1[理学—原子与分子物理]