Ground-state geometries and stability of NaMg clusters using ab initio molecular dynamics method |
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Authors: | Ajeeta Dhavale DG Kanhere C Majumder GP Das |
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Institution: | (1) Department of Physics, University of Pune, Pune 411 007, India, IN;(2) Chemistry Division, Bhabha Atomic Research Center, Mumbai-400 085, India, IN;(3) Solid State Physics Division, Bhabha Atomic Research Center, Mumbai-400 085, India, IN |
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Abstract: | The ground-state geometries, energetics and the stability of
(
n
=1-12) clusters are studied using ab initio molecular dynamics method. Our results indicate that the ground-state geometries of large clusters () are different from those of clusters where a trivalent impurity Al is added to the same monovalent host Na. Other features observed are an early appearance
of 3-dimensional structure and a pentagonal growth path from n
=6 up to n
=11. As expected, the ground-state geometry of is not an icosahedron but can be viewed as a distorted form of one of the low lying geometries of cluster. In the energetically favored structures impurity atom Mg is never located at the center of the cluster. The stability
analysis based on the energetics shows (8 valence electrons) to be the most stable. In addition there is a remarkable even-odd pattern observed in the dissociation
energy and the second difference in energy which is absent in earlier studies of and clusters.
Received: 16 September 1998 / Received in final form: 15 February 1999 |
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Keywords: | PACS 36 40 Qv Stability and fragmentation of clusters[:AND:] 36 40 Mr Spectroscopy and geometrical structure of clusters - 61 46 +w Clusters nanoparticles and nanocrystalline materials |
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