Paper Title:
First Principles Study on the Adsorption of Alkali Metal on C(100)( 2×1)
  Abstract

First-principles calculations based on density functional theory, using PW91 functional have been performed to study the adsorption of Alkali metal (AM) on C(100)(2×1) surface. The stable geometries, adsorption energies for all adsorption configurations have been calculated on half a monolayer and one monolayer. The preferred binding sites have been determined to be valley-bridge sites at the coverage of 0.5ML. At higher coverage of 1ML, two AM adsorbates were found to reside in pedestal site and valley-bridge site, respectively. Work function analysis showed that when AMs are adsorbed on C(100)(2×1) surface, the work function decreases linearly with increasing coverage and reaches a minimum at Θ=0.5ML. At higher coverage, the work function is increased again, which may be caused by depolarization effect of the adsorbate.

  Info
Periodical
Advanced Materials Research (Volumes 26-28)
Edited by
Young Won Chang, Nack J. Kim and Chong Soo Lee
Pages
1341-1344
DOI
10.4028/www.scientific.net/AMR.26-28.1341
Citation
J.L. Nie, H.Y. Xiao, X. T. Zu, F. Gao, "First Principles Study on the Adsorption of Alkali Metal on C(100)( 2×1)", Advanced Materials Research, Vols. 26-28, pp. 1341-1344, 2007
Online since
October 2007
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$32.00
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