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• W2016086494 abstract "A recent extension of the CNDO formalism, particularly designed for the study of transition metal compounds [Theoret. Chim. Acta 51 (1979) 145] is here applied to the study of nickel and of regular chemisorption thereon. The present calculation fully exploits the symmetry of the three-dimensional space group. The CNDO parameters for nickel are first tested by comparing the calculated band structure with previous ab initio calculations; it is found that some changes in the proposed parameterization are necessary. A nickel thin film comprising three atomic layers parallel to the (100) face is then considered to check its adequacy for chemisorption studies. Finally, a test of regular on-atom chemisorption of hydrogen on the thin film is reported, showing that both s-p hybrids and d-orbitals are important in characterizing the chemisorption bond." @default.
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• W2016086494 date "1981-02-01" @default.
• W2016086494 modified "2023-09-24" @default.
• W2016086494 title "Calculations of nickel band structure and adsorption on nickel thin films, using an extension of the CNDO formalism" @default.
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• W2016086494 doi "https://doi.org/10.1016/0039-6028(81)90279-x" @default.
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