First-principles Study of Single Tin-phthalocyanine Molecule on Ag（111） Surface  

SnPc在Ag（111）表面吸附特性的第一性原理研究

作　　者：范慧丽[1] 类淑来[1] 黄静[2] 李群祥[1] 

机构地区：[1]中国科学技术大学合肥微尺度物质科学国家实验室,合肥230026 [2]安徽建筑工业学院材料与化工学院,合肥230022

出　　处：《Chinese Journal of Chemical Physics》2010年第5期565-569,622,共6页化学物理学报（英文）

摘　　要：Adsorption behavior and electronic structure of tin-phthalocyanine (SnPc) on Ag(111) surface with Sn-up and Sn-down conformations are investigated using first-principles calculations. Two predicted adsorption configurations agree well with the experimentally determined structures. SnPc molecule energetically prefers to adsorb on Ag(111) surface with Sn-down conformation. The energy required to move the central Sn atom through the frame of a phthalocyanine molecule, switching from the Sn-up to Sn-down conformation, is about 1.68 eV. The simulated scanning tunneling microscopy images reproduce the main features of experimental observations. Moreover, the experimentally proposed hole attachment mechanism is verified based on the calculated density of states of SnPc on Ag(111) with three different adsorption configurations.

关 键 词：Soft matter liquids and polymers Condensed matter: electrical magnetic and optical Surfaces interfaces and thin films 

分 类 号：O[理学]