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Abstract:
The adsorptions of a series of alkali metal (AM) atoms, Li, Na, K, Rb and Cs, on a Si(001)-2 X 2 surface at 0.25 monolayer coverage have been investigated systematically by means of density functional theory calculations. The effects of the size of AM atoms on the Si(001) surface are focused in the present work by examining the most stable adsorption site, diffusion path, band structure, charge transfer, and the change of work function for different adsorbates. Our results suggest that, when the interactions among AM atoms are neglectable, these AM atoms can be divided into three classes. For Li and Na atoms, they show unique site preferences, and correspond to the strongest and weakest AM-Si interactions, respectively. In particular, the band structure calculation indicates that the nature of Li-Si interaction differs significantly from others. For the adsorptions of other AM atoms with larger size (namely, K, Rb and Cs), the similarities in the atomic and electronic structures are observed, implying that the atom size has little influence on the adsorption behavior for these large AM atoms on the Si(001) surface.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2015
Issue: 6
Volume: 34
Page: 837-852
0 . 5 3 8
JCR@2015
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:265
JCR Journal Grade:4
CAS Journal Grade:4
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SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4
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