Molecules 2001, 6(6), 496-509; https://doi.org/10.3390/60600496
Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters
Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain
Received: 8 March 2001 / Revised: 3 April 2001 / Accepted: 26 April 2001 / Published: 31 May 2001
Abstract
A method (POLAR) for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite) model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID). In general, the Scn calculated (POLAR) and Cn computed (POLAR and PAPID) are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID) are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID) is attributed to arise from dangling bonds at the surface of the cluster. View Full-TextKeywords:
Polarization; polarizability; nanostructure; cluster; fullerene
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Torrens, F. Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters. Molecules 2001, 6, 496-509.
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