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• W2054283952 abstract "Ab initio cluster calculation which model the adsorption of Al atoms on the basal plane of graphite are presented. One layer clusters find the Al prefers to adsorb at the center of the carbon rings. A two layer cluster determines the most stable Al adsorption site to be above the carbon atom in agreement with recent Scanning Tunneling Microscopy experiments. The charge distributions on the clusters are oscillatory and largely independent of the Al position. The form of the lowest unoccupied pi orbital for each cluster essentially determines the cluster charge distribution. From a constrained space orbital variation we find the on top site to be favored when Al and cluster wavefunctions are superimposed. However when the Al and pi orbitals interact the relaxation favors the open site." @default.
• W2054283952 created "2016-06-24" @default.
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• W2054283952 date "1990-06-01" @default.
• W2054283952 modified "2023-09-25" @default.
• W2054283952 title "Anab initioMO study of aluminium atom adsorption on the basal plane of graphite" @default.
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• W2054283952 doi "https://doi.org/10.1088/0031-8949/41/6/035" @default.
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