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• W1963538965 abstract "The electronic structure for a Ni atom cluster embedded in bulk Ni by use of a spin-averaged local exchange SCF Ni crystal potential is calculated with an ab initio LCAO-Mo variational method. A single hydrogen impurity is added at the cluster center (fcc octahedral interstitial site) and the electronic structure computed iteratively until the change in electron density from the pure Ni cluster density is self-consistent. The H-Ni/sub 6/ self-consistent density change is compared to the charge density around a free hydrogen atom and to the initial-response density change in H-Ni/sub 14/ and H-Ni/sub 38/ clusters. 14 references." @default.
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• W1963538965 date "2009-06-18" @default.
• W1963538965 modified "2023-09-27" @default.
• W1963538965 title "Ab initio LCAO-MO cluster-type calculation of the self-consistent electronic screening charge density around a single hydrogen impurity in a nickel crystal" @default.
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• W1963538965 doi "https://doi.org/10.1002/qua.560140836" @default.
• W1963538965 hasPublicationYear "2009" @default.
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