First-Principles Calculations of Scanning-Tunneling-Microscopy Images of Ar Atoms Adsorbed on a Graphite Sheet
BAI Yu-Lin1,2, ZHOU Xiao-Lin1,3, CHEN Xiang-Rong1, GOU Qing-Quan1
1Institute of Atomic and Molecular Physics, Sichuan
University, Chengdu 610065
2Department of Science and Technology of Electronic Information, Yibin University, Yibin 644000
3Department of Physics, Sichuan Normal University, Chengdu 610066
First-Principles Calculations of Scanning-Tunneling-Microscopy Images of Ar Atoms Adsorbed on a Graphite Sheet
BAI Yu-Lin1,2;ZHOU Xiao-Lin1,3;CHEN Xiang-Rong1;GOU Qing-Quan1
1Institute of Atomic and Molecular Physics, Sichuan
University, Chengdu 610065
2Department of Science and Technology of Electronic Information, Yibin University, Yibin 644000
3Department of Physics, Sichuan Normal University, Chengdu 610066
Abstract： Local density approximation in the framework of the density functional theory is applied to calculate the scanning tunneling microscopy (STM) images of Ar atoms adsorbed on a graphite sheet (Ar/graphite system). It is found that the optimal site of adsorbed Ar atom is at the top of the center of the carbon hexagon and its equilibrium distance from the graphite surface is about 3.20Å. We demonstrate that it is the hybridization of the C 2p electronic states with the Ar 3p and 4s electronic states, which renders Ar atoms visible in the STM experiment.
BAI Yu-Lin;ZHOU Xiao-Lin;CHEN Xiang-Rong;GOU Qing-Quan. First-Principles Calculations of Scanning-Tunneling-Microscopy Images of Ar Atoms Adsorbed on a Graphite Sheet[J]. 中国物理快报, 2003, 20(11): 2019-2022.
BAI Yu-Lin, ZHOU Xiao-Lin, CHEN Xiang-Rong, GOU Qing-Quan. First-Principles Calculations of Scanning-Tunneling-Microscopy Images of Ar Atoms Adsorbed on a Graphite Sheet. Chin. Phys. Lett., 2003, 20(11): 2019-2022.
2003, Vol. 20 
