Structure and reactivity of Ni-n (n=7-14, 19) clusters

Results of a computer simulation study of Ni-n (n = 7-14, 19) clusters, the ir structures, energetics, and reactivity with a D-2 molecule are presented . The clusters are described by an embedded atom potential, whereas the int eraction between the molecule and the clusters is modeled by an LEPS (Londo n-Eyring-Polanyi-Sato) potential energy function. The focus is on structure s of the dusters and their reactive channels. The total numbers of stable i somers 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. (C) 2001 John Wiley & Sons, Inc.