Varns, R and Strange, P. (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.
|PDF - Accepted Version|
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.
|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:||01 Nov 2012 15:54|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/32058 (The current URI for this page, for reference purposes)|
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