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Title: Unique geometric and electronic structure of CO adsorbed on Ge(100): A DFT study
Authors: He, J.H.
Zhang, Y.P. 
Mao, W.
Xu, G.Q. 
Tok, E.S. 
Keywords: Adsorption
Carbon monoxide
Crystal orbital Hamilton population
Density functional theory
Issue Date: May-2012
Citation: He, J.H., Zhang, Y.P., Mao, W., Xu, G.Q., Tok, E.S. (2012-05). Unique geometric and electronic structure of CO adsorbed on Ge(100): A DFT study. Surface Science 606 (9-10) : 784-790. ScholarBank@NUS Repository.
Abstract: CO adsorption on the Ge(100) surface has been investigated using a slab model with density functional theory implemented in SIESTA. CO was found to be exclusively adsorbed on the asymmetric dimer with C attaching on the lower Ge dimer atom. The adsorption process is barrierless. The calculated adsorption energy and vibration frequencies are comparable to previous experimental results. The crystal orbital Hamilton analysis showed that the bonding between Ge and CO is mainly attributable to the Ge 4p z orbital overlapping with C 2 s, or with CO molecular orbitals 3σ and 4σ. The repulsive energy between adsorbed CO molecules is less than 1 kcal/mol. The diffusion barrier of CO on the Ge(100) surface is about 14 kcal/mol. © 2011 Elsevier B.V. All rights reserved.
Source Title: Surface Science
ISSN: 00396028
DOI: 10.1016/j.susc.2012.01.007
Appears in Collections:Staff Publications

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