The electronic density of bulk and surface site atoms of diamond from a b i n i t i o model calculations

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Abstract
A b initio calculations on five, four, and three atom clusters of a basic tetrahedral arrangement of carbon atoms in a Gaussian lobe function basis are reported. All calculations are in a single-determinant restricted Hartree–Fock framework. In addition to the simple SCF calculations, results of a model calculation which simulates the presence of the remaining atoms of the bulk are presented. In the case of the five atom cluster this simulation is via an iterative projection of the central atom electronic density onto the peripheral atoms. For the four and three atom clusters the result of the five atom calculation is fixed on the atoms of the cluster which are to represent the interior of the crystal.