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Geometries and electronic structures of the hydrogenated diamond (100) surface upon exposure to active ions: A first principles study |
Feng-Bin Liu (刘峰斌)1,*( ),Jing-Lin Li (李景林)2,Wen-Bin Chen (陈文彬)1,Yan Cui (崔岩)1,Zhi-Wei Jiao (焦志伟)1,Hong-Juan Yan (阎红娟)1,Min Qu (屈敏)1,Jie-Jian Di (狄杰建)1 |
1. College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144, China
2. Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China |
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Abstract To elucidate the effects of physisorbed active ions on the geometries and electronic structures of hydrogenated diamond films, models of HCO−3 , H3O+, and OH− ions physisorbed on hydrogenated diamond (100) surfaces were constructed. Density functional theory was used to calculate the geometries, adsorption energies, and partial density of states. The results showed that the geometries of the hydrogenated diamond (100) surfaces all changed to different degrees after ion adsorption. Among them, the H3O+ ion affected the geometry of the hydrogenated diamond (100) surfaces the most. This is well consistent with the results of the calculated adsorption energies, which indicated that a strong electrostatic attraction occurs between the hydrogenated diamond (100) surface and H3O+ ions. In addition, electrons transfer significantly from the hydrogenated diamond (100) surface to the adsorbed H3O+ ion, which induces a downward shift in the HOMO and LUMO energy levels of the H3O+ ion. However, for active ions like OH− and HCO−3 , no dramatic change appears for the electronic structures of the adsorbed ions.
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| Keywords
active ions
diamond surface
adsorption
electronic structure
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Corresponding Author(s):
Feng-Bin Liu (刘峰斌)
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Online First Date: 19 November 2015
Issue Date: 01 February 2016
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