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Abinitiomodel calculations of graphite: Prismatic surface electronic density

机译:Abinitiomodel calculations of graphite: Prismatic surface electronic density

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Abinitiocalculations which permit the approximation of a semihyphen;infinite lattice by a finite cluster are reported for the (112macr;0), (101macr;0), and (303macr;0) prismatic surfaces of graphite. Reference SCF calculations are carried out for all of the clusters treated. Mulliken populations are calculated using both the SCF and the model wave functions. Clusters of eight carbons or less are considered which include atoms up to the third layer below the surface with bulklike charge distributions achieved at the second bulk layer. The calculations show weak interaction between atoms in adjacent stacking planes of the graphite lattice. On the (101macr;0) and (303macr;0) surfaces along theC0direction neutral atoms alternate with positively charged carbons. Only a slightly positive charge is calculated for carbons on the (112macr;0) surface.

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