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author:

Xiao, H.Y. (Xiao, H.Y..) [1] | Zu, X.T. (Zu, X.T..) [2] | Zhang, Y.F. (Zhang, Y.F..) [3] | Gao, F. (Gao, F..) [4]

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Scopus

Abstract:

First-principles calculations based on DFT-GGA method have been performed on rubidium adsorption on Si(0 0 1)(2 × 1) surface. The atomic and electronic structures of Si(0 0 1)(2 × 1)-Rb have been calculated and compared with those of Cs adsorption [H.Y. Xiao, X.T. Zu, Y.F. Zhang, L. Yang, J. Chem. Phys. 122 (2005) 174704]. It turns out that the saturation coverage of Rb is one monolayer rather than half a monolayer, similar to that of Cs adsorption. Comparison of Rb on Si(0 0 1)(2 × 1) with Cs adsorption showed that at saturation coverage larger alkali metal (AM) atom leads to stronger AM-AM interaction and weaker AM-Si interaction. However, for low coverage of 0.25 and 0.5 ML the Rb-Si interaction is surprisingly weaker than Cs-Si interaction. Further detailed analysis suggested that this is a consequence of depolarization effect with decreasing AM size below 1 ML coverage. For the saturation coverage, the dispersion curves show that the surface is of semi-conducting character. This result does not support the direct and inverse angle-resolved photoemission investigation where a metallization is observed at saturation coverage. © 2005 Elsevier B.V. All rights reserved.

Keyword:

Adsorption; First-principles calculations; Rubidium; Silicon

Community:

  • [ 1 ] [Xiao, H.Y.]Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, China
  • [ 2 ] [Zu, X.T.]Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, China
  • [ 3 ] [Zu, X.T.]International Center for Material Physics, Chinese Academy of Sciences, Shengyang, 110015, China
  • [ 4 ] [Zhang, Y.F.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
  • [ 5 ] [Gao, F.]Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, WA 99352, United States

Reprint 's Address:

  • [Zu, X.T.]Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, China

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Source :

Chemical Physics

ISSN: 0301-0104

Year: 2006

Issue: 2-3

Volume: 323

Page: 383-390

1 . 9 8 4

JCR@2006

2 . 0 0 0

JCR@2023

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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