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Kalita, Alok Ch.
- Al(He)3+N Clusters:A Theoretical Study
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Authors
Sabnam S. Ullah
1,
Chayanika Kashyap
1,
Ankur Kanti Guha
1,
Apurba Kr. Barman
1,
Alok Ch. Kalita
1,
Pankaz K. Sharma
1
Affiliations
1 Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, IN
1 Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, IN
Source
Current Science, Vol 114, No 10 (2018), Pagination: 2138-2142Abstract
The geometries and electronic structure of molecular ions containing helium (He) atoms complexed to sodium (Na), magnesium (Mg) and aluminium (Al) cations have been studied computationally using density functional and wavefunction-based methods. The complexation of He atoms depends on the charge on the metal centre. While complexation with Na+ and Mg2+ is very weak, that with Al3+ is found to be strong. The highest coordination number (N) for AlHe3+N is found to be 11, which is a true minimum in the potential energy surface. Topological analysis within the realm of quantum theory of atoms in molecules reveals closed-shell interaction in these systems.Keywords
Al–He Clusters, Cluster, Coordination Number, Complexation, Density Functional, Noble Gases, Wavefunction.Full Text
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