13-atom Ni-Al alloy clusters: Structures and dynamics
Structural and dynamical properties of model 13‐atom NinAlm alloy clusters derived from a many‐body potential are presented and discussed. Characterization of the structures corresponding to a given stoichiometric composition (i.e., chosen number of Ni and Al atoms) is carried out in terms of isomer...
Saved in:
Published in | International journal of quantum chemistry Vol. 62; no. 2; pp. 185 - 197 |
---|---|
Main Authors | , |
Format | Journal Article |
Language | English |
Published |
New York
John Wiley & Sons, Inc
1997
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | Structural and dynamical properties of model 13‐atom NinAlm alloy clusters derived from a many‐body potential are presented and discussed. Characterization of the structures corresponding to a given stoichiometric composition (i.e., chosen number of Ni and Al atoms) is carried out in terms of isomeric (geometric) forms and different distributions of the two types of atoms between the sites of a chosen isomer. We use the term homotops (“the same topography or geometry”) to label the structural forms that differ only by these distributions. The number and the energy spectra of the homotops are sensitive functions of the stoichiometric composition and isomeric form. Similarly to homogeneous clusters, alloy clusters undergo a solid‐to‐liquidlike transition as their energy is increased. Individual stages in the transition, such as isomerizations involving only surface atoms, isomerizations involving all atoms, surface melting (in a system as small as 13 atoms), and complete melting are identified and characterized. The actual occurrence of some or all of these stages in the meltinglike transition of a given cluster depends on the character of the energy spectra of its homotops, i.e., ultimately, on its stoichiometric composition. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 185–197, 1997 |
---|---|
Bibliography: | NIS-IPP Program ark:/67375/WNG-7NSFWZSS-B ArticleID:QUA7 istex:EDE5485424B7D8B8995EB7588224D81F823A1DEF Office of Basic Energy Sciences, Division of Chemical Science, US-DOE |
ISSN: | 0020-7608 1097-461X |
DOI: | 10.1002/(SICI)1097-461X(1997)62:2<185::AID-QUA7>3.0.CO;2-S |