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H 2 Dissociation in Nickel. A Cluster Model
Author(s) -
Vargas P.,
Kronmüller H.,
Böhm M. C.
Publication year - 1987
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221440127
Subject(s) - nickel , dissociation (chemistry) , atomic physics , cluster (spacecraft) , chemistry , singlet state , octahedron , wave function , lattice (music) , crystallography , molecule , molecular physics , physics , crystal structure , excited state , organic chemistry , computer science , acoustics , programming language
Abstract A cluster formed by 38 Ni atoms and two H atoms is studied by a semiempirical Hartree‐Fock (HF) self‐consistent‐field (SCF) variant based on the INDO (intermediate neglect of differential overlap) approximation. The energy of the system is analyzed as a function of the spatial localization of the two H atoms. The energy minimum in the considered part of the singlet‐type potential surface corresponds to a spatial arrangement where the H atoms occupy nearest‐neighbor octahedral sites in the f.c.c. Ni‐lattice ( d (HH) = 0.249 nm). This configuration is ≈ 1 eV below another local minimum which is associated to a “H 2 ” molecule ( d (HH) = 0.085 nm) in the host system. The H atoms in the Ni‐lattice can be characterized as overscreened protons.