The Shapes of Gas-Phase MetCars

Article type: Research Article

Authors: Gueorguiev, G.K.^a | Pacheco, J.M.^b

Affiliations: [a] Departamento de Fíisica da Universidade, P-3004-516 Coimbra, Portugal | [b] Departamento de Fíisica da Universidade de Lisboa, Complexo Interdisciplinar, Av. Prof. Gama Pinto 2, P-1649-003 Lisboa Codex, Portugal

Abstract: First-principles computer simulations of the metcar Ti8C12 allow one to identify the geometrical structure of the clusters studied experimentally. Indeed, the combination of predictive computer simulations and experimental measurements of the vibrational spectra of clusters offers a viable tool for structural identification of atomic clusters.

Keywords: Clusters, organo-metallic, metcars, vibrational spectra, Density Functional Theory

DOI: 10.3233/JCM-2002-23-414

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 399-403, 2002