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Structure and reactivity of Ni n ( n =7–14, 19) clusters
Author(s) -
Böyükata M.,
Güvenç Z. B.,
Özçelik S.,
Durmus P.,
Jellinek J.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1323
Subject(s) - chemistry , reactivity (psychology) , molecule , atom (system on chip) , reaction rate constant , computational chemistry , atomic physics , physics , kinetics , quantum mechanics , organic chemistry , medicine , alternative medicine , pathology , computer science , embedded system
Results of a computer simulation study of Ni n ( n =7–14, 19) clusters, their structures, energetics, and reactivity with a D 2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay‐rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001