Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 572-580
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We predict stable geometrical structures and interaction energies of Ni clusters using non self-consistent electron density functional based corrected effective medium (CEM) and MD/MC-CEM methods. A plot of the reaction energies for the atomic ejection process, NiN+1→NiN+Ni, for Ni24–Ni55 displays a number of informative characteristics: (a) peaks and valleys represent internal structural rearrangement in which the number of core atoms increases by at least one and; (b) a plateau at N=50–54 is associated with the closing of the second MacKay icosahedron at Ni55. The lowest energy structures of NiN clusters for N=24–55 are dissimilar generally to those of both rare gas clusters and fragments of the bulk crystal lattice except where a stable icosahedral or bulk core is present. The growth scheme for N〈50 is determined by the stability and structure of the changing number of core atoms. By contrast, the growth scheme for 51≤N≤55 is determined by the addition of surface atoms to a very stable and invariant 13-atom icosahedral core. The theoretical predictions are compared to available model growth schemes and experimental data. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.471910
Permalink
|
Location |
Call Number |
Expected |
Availability |
