Molecular graphs of Li_n clusters (n=2–6) from the density and the molecular electrostatic potential

Issue title: Alkali Metal Clusters

Guest editors: G. Maroulisx and P. Calaminiciy

Article type: Research Article

Authors: Calaminici, Patrizia^{; *} | Dominguez-Soria, Victor Daniel | Geudtner, Gerald | Köster, Andreas M.^{; *}

Affiliations: Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000, México | [x] Department of Chemistry, University of Patras, Greece | [y] Departamento de Quimica, CINVESTAV, Centro De Investigacion Y De Estudios Avanzados, Av. Instituto Politecnico Nacional, 2508, A.P. 14-740, Mexico, D.F. 07000, Mexico

Correspondence: [*] Corresponding authors. E-mail: pcalamin@cinvestav.mx; akoster@cinvestav.mx.

Abstract: The molecular graphs of the density and the molecular electrostatic potential of small lithium clusters up to the hexamer are presented. For the underlying topological analysis all-electron calculations were performed within the framework of Kohn-Sham density functional theory. The calculations employed the local level of theory. Ground state structures for small lithium clusters up to the hexamer are presented. A vibrational analysis was performed in order to characterize these clusters. Structural parameters, harmonic frequencies and molecular graphs of the density as well as the molecular electrostatic potential are reported. The differences in the topology of the electronic density, the molecular electrostatic potential and the corresponding molecular graphs of the studied lithium clusters are discussed.

Keywords: Density, molecular electrostatic potential, molecular graphs, non-nuclear attractors, lithium clusters, density functional theory

DOI: 10.3233/JCM-2007-75-605

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 5-6, pp. 383-394, 2007