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author:

Ni, B.-L. (Ni, B.-L..) [1] | Hu, J.-M. (Hu, J.-M..) [2] | Zhao, Y.-G. (Zhao, Y.-G..) [3] | Li, Y. (Li, Y..) [4]

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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)-2×2 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.

Keyword:

Adsorption; Alkali metal atoms; Si(001) surface; Size effects

Community:

  • [ 1 ] [Ni, B.-L.]Department of Basic Chemistry, College of Pharmacy, Fujian Medical University, Fuzhou, 350004, China
  • [ 2 ] [Ni, B.-L.]College of Chemistry, Fuzhou University, Fuzhou, 350116, China
  • [ 3 ] [Hu, J.-M.]College of Chemistry, Fuzhou University, Fuzhou, 350116, China
  • [ 4 ] [Hu, J.-M.]Command Academy of Fuzhou, Chinese People's Armed Police Force, Fuzhou, 350002, China
  • [ 5 ] [Zhao, Y.-G.]Command Academy of Fuzhou, Chinese People's Armed Police Force, Fuzhou, 350002, China
  • [ 6 ] [Li, Y.]College of Chemistry, Fuzhou University, Fuzhou, 350116, China

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    [Li, Y.]College of Chemistry, Fuzhou UniversityChina

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Source :

Jiegou Huaxue

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

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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