Super-atom properties of 13 atom clusters of group 13 elements

Varns, Rebecca and Strange, Paul (2012) Super-atom properties of 13 atom clusters of group 13 elements. Physica Status Solidi B-Basic Solid State Physics, 249 (11). pp. 2179-2189. ISSN 0370-1972. (Access to this publication is restricted)

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http://dx.doi.org/10.1002/pssb.201248199

Abstract

We report first principles calculations of the geometry and electronic structure of 13 atom clusters of boron, aluminium, gallium and indium. These density functional theory calculations support the jellium model in the energy levels and molecular orbitals of the cluster and enable us to discuss the relevance of the superatom concept. We go on to examine a number of cluster symmetries in detail as a function of charge and comment on the successes and limitations of the jellium and superatom models in describing these clusters. In particular we find that the monovalent anionic cluster is the most stable and has the most symmetric structure. As charge changes the symmetry of the clusters decreases in a way that is dependent on symmetry and charge, but not atomic species.

Item Type: Article
Uncontrolled keywords: clusters; density functional theory; pseudopotentials; quantum theory; superatoms
Subjects: Q Science > QC Physics
Q Science > QC Physics > QC176.8.N35 Nanoscience, nanotechnology
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Paul Strange
Date Deposited: 01 Nov 2012 15:54
Last Modified: 22 Aug 2013 08:21
Resource URI: http://kar.kent.ac.uk/id/eprint/32058 (The current URI for this page, for reference purposes)
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