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 4pz orbital overlapping with C 2s, or with CO molecular orbitals 3σ and 4σ. The repulsive energy between adsorbed CO molecules is less than 1kcal/mol. The diffusion barrier of CO on the Ge(100) surface is about 14kcal/mol.
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