中国物理B ›› 2003, Vol. 12 ›› Issue (9): 1011-1015.doi: 10.1088/1009-1963/12/9/316

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Calculation of scanning tunnelling microscopy images for Kr/graphite system

芶清泉1, 周晓林2, 杨向东2, 陈向荣3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Department of Physics, Sichuan Normal University, Chengdu 610066, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan
  • 收稿日期:2002-11-19 修回日期:2003-04-14 出版日期:2003-09-16 发布日期:2005-03-16
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10274055).

Calculation of scanning tunnelling microscopy images for Kr/graphite system

Zhou Xiao-Lin (周晓林)ab, Chen Xiang-Rong (陈向荣)ac, Yang Xiang-Dong (杨向东)ab, Gou Qing-Quan (芶清泉)a   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Physics, Sichuan Normal University, Chengdu 610066, China; c Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan
  • Received:2002-11-19 Revised:2003-04-14 Online:2003-09-16 Published:2005-03-16
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10274055).

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摘要： The scanning-tunnelling-microscopy (STM) images of Kr atoms adsorbed on a monolayer graphite sheet (Kr/graphite system) are calculated using the first-principle total-energy electronic structure calculations within the density functional theory in the local density approximation. The results obtained agree well with the observations. It is found that the optimal site of the adsorbed Kr atom is at the top of the centre of the carbon hexagon, and its equilibrium distance from monolayer graphite surface is about 0.335nm. It is shown that the hybridization of C 2p electronic states (π-electronic states) and Kr 4p and 5s electronic states is the main origin of the Fermi-level local density of state.

Abstract: The scanning-tunnelling-microscopy (STM) images of Kr atoms adsorbed on a monolayer graphite sheet (Kr/graphite system) are calculated using the first-principle total-energy electronic structure calculations within the density functional theory in the local density approximation. The results obtained agree well with the observations. It is found that the optimal site of the adsorbed Kr atom is at the top of the centre of the carbon hexagon, and its equilibrium distance from monolayer graphite surface is about 0.335nm. It is shown that the hybridization of C 2p electronic states ($\pi$-electronic states) and Kr 4p and 5s electronic states is the main origin of the Fermi-level local density of state.

Key words: surface electronic states, local density approximation, scanning tunnelling microscopy, graphite

中图分类号:  (Adsorption kinetics ?)

  • 68.43.Mn
68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 68.37.Ef (Scanning tunneling microscopy (including chemistry induced with STM)) 73.20.At (Surface states, band structure, electron density of states) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)