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Al(He)3+N Clusters:A Theoretical Study


Affiliations
1 Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
 

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.
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  • Al(He)3+N Clusters:A Theoretical Study

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Authors

Sabnam S. Ullah
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
Chayanika Kashyap
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
Ankur Kanti Guha
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
Apurba Kr. Barman
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
Alok Ch. Kalita
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India
Pankaz K. Sharma
Department of Chemistry, Cotton University, Panbazar, Guwahati 781 001, India

Abstract


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.

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DOI: https://doi.org/10.18520/cs%2Fv114%2Fi10%2F2138-2142