On the theoretical calculation of the static dipole polarizabilities of Li_n, Cu_n (n ≤ 8) and Li_nCu_m (n, m ≤ 4)

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II

Article type: Research Article

Authors: Fuentealba, Patricio^{a; *} | Padilla-Campos, Luis^b | Reyes, Orfa^a

Affiliations: [a] Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile | [b] Departamento de Quimica, Facultad de Ciencias Basicas, Universidad de Antofagasta, Casilla 170, Antofagasta, Chile

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: The static dipole polarizabilities of three series of clusters have been calculated and compared. They are the bare lithium clusters, the copper clusters and the mixed lithium – copper clusters. The calculations have been done solving the Kohn – Sham equations with an hybrid exchange – correlation functional. Some discrepancies with the experimental values for lithium clusters have been discussed. It has been found that the dipole polarizabilities of the copper cluters are smaller than the ones of lithium clusters, and the mixed ones follow close the values found for the copper clusters.

DOI: 10.3233/JCM-2004-4405

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 4, pp. 589-596, 2004