Study of Adsorption by the Extended Huckel Theory : CO on Diamond (111) Surface

概要

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The adsorption of CO on the diamond (111) surface is calculated using the Extended Huckel Theory with a modification to take into account the effect of the Coulomb interaction energy at the atomic site. The substrate is simulated by nine carbon atoms. A CO molecule is placed normal to the surface. The binding energy of the adsorption with the C atom closest to the surface is 〜1.7 times that of the adsorption with the O atom closest. By adsorption, a split-off state is formed far below the valence band. Its wave function consists of the bonding combination of the atomic orbitals of the C and O atom (the 2 p orbital of C is only slightly involved) and of the substrate atoms that are nearest and next-nearest to the C atom. The formation of this state is largely responsible for the CO-diamond bond. The overlap-population analysis shows that the bond is well localized.
社団法人応用物理学会の論文
1974-06-05