Derivation of pair potentials from first principles and simulation of NaF clusters
Document Type
Article
Publication Date
2-1992
Department
Department of Physics
Abstract
Pair potentials of Buckingham from are derived for NaF, based on Hartree-Fock calculations with correlation correction. These potentials are compared with empirical shell-model potentials derived from (bulk) crystalline NaF physical properties. Both derived and empirical potentials are used to study two classes of small clusters: cubic clusters consisting of nxnxn arrays (n = 2,4,6,8,10), and clusters of arbitrary geometry consisting of m (Na+-F-) neutral pairs (m=1,2,...15). Equilibrium configurations and energies in all cases are determined by a Monte Carlo method. For cubic (nxnxn) clusters, the approach to bulk nearest-neighbor spacing is clearly illustrated. For clusters consisting of m pairs, cubic arrays predominate, except for m=3 and m=9, where the derived potentials predict a hexagonal configuration.
Publication Title
Solid State Communications
Recommended Citation
Pandey, R.,
Yang, X.,
Vail, J.,
&
Zuo, J.
(1992).
Derivation of pair potentials from first principles and simulation of NaF clusters.
Solid State Communications,
81(7), 549-552.
http://doi.org/10.1016/0038-1098(92)90409-3
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5493