Hui-li Fan, Shu-lai Lei, Jing Huang, Qun-xiang Li. First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 565-569. doi: 10.1088/1674-0068/23/05/565-569
Citation: Hui-li Fan, Shu-lai Lei, Jing Huang, Qun-xiang Li. First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 565-569. doi: 10.1088/1674-0068/23/05/565-569

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

doi: 10.1088/1674-0068/23/05/565-569
Funds:  This work was partially supported by the National Natural Science Foundation of China (No.20903003 and No.20773112), the Knowledge Innovation Program of the Chinese Academy of Sciences (No.KJCX2-YW-W22), the University of Science and Technology of China- Hewlett-Packard Laboratory of High Perfor-mance Computing project, and the Supercomputing Center of Chinese Academy of Sciences and ShanghaiSupercomputer Center.
  • Received Date: 2010-05-11
  • 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.

     

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