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


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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.



Advanced Materials Research (Volumes 26-28)

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee




J.L. Nie et al., "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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