Abstract
AbstractThe adsorption properties of sodium adatom on silicon (Si) surfaces are investigated using ab initio molecular orbital theory. Twenty‐three bare silicon clusters are studied at the unrestricted Hartree‐Fock (UHF) many‐body perturbation theory (MP4) levels. Twenty‐seven alkali atom‐silicon (AM‐Sin) adsorbate systems are studied with adsorption sites classified as on‐top, open, and bridge sites. Adsorption distances are found by optimizing the distance between the alkali atom and Sin clusters at the UHF level and then chemisorption energies are calculated at the Mp4 level. Electron correlation is found to have significant effects on cluster stability and chemisorption energy. The chemisorption energies are smaller at the Mp4 level than at the SCF level for most systems, and usually increase with increasing number of atoms in the cluster. Am‐Si bonds appear to be of mixed type.
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