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First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface
Hui-li Fan,Shu-lai Lei,Jing Huang,Qun-xiang Li*
Author NameAffiliationE-mail
Hui-li Fan Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China  
Shu-lai Lei Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China  
Jing Huang School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, China  
Qun-xiang Li* Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China liqun@ustc.edu.cn 
Abstract:
Adsorption behavior and electronic structure of tin-phthalocyanine (SnPc) on Ag(111) sur-face with Sn-up and Sn-down conformations are investigated using first-principles calcula-tions. Two predicted adsorption configurations agree well with the experimentally deter-mined 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 mech-anism is verified based on the calculated density of states of SnPc on Ag(111) with three different adsorption configurations.
Key words:  SnPc, Adsorption behavior, Scanning tunneling microscopy image, Switching, First-principles calculation
FundProject:
SnPc在Ag(111)表面吸附特性的第一性原理研究
范慧丽,类淑来,黄静,李群祥*
摘要:
采用第一性原理研究了SnPc分子在Ag(111)表面的吸附构型和电子结构. Sn-up和Sn-down两种优化的吸附构型与实验测量结果非常吻合,SnPc以Sn-down构型吸附在Ag(111)表面显得更稳定. Sn原子在两种吸附构型之间转换所需要能量与转换方向有关,由Sn-up向Sn-down构型转换时需翻越一个1.68 eV的能垒,反之需要2.17 eV. 扫描隧道显微镜理论模拟图像给出实验观测结果的主要特征,Sn-up分子的中心处为一个亮斑,而Sn-down分子中心为一个空洞. 计算结果验证了实验提出的Sn原子吸附位置的转换机理.
关键词:  SnPc,表面吸附,STM图像,吸附构型转换,第一性原理
DOI:10.1088/1674-0068/23/05/565-569
分类号: