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
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.
Received: 19 November 2002
Revised: 14 April 2003
Accepted manuscript online:
Raman spectrum study of graphite irradiated by swift heavy ions Zhai Peng-Fei (翟鹏飞), Liu Jie (刘杰), Zeng Jian (曾健), Yao Hui-Jun (姚会军), Duan Jing-Lai (段敬来), Hou Ming-Dong (侯明东), Sun You-Mei (孙友梅), Ewing Rodney Charles. Chin. Phys. B, 2014, 23(12): 126105.
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