Abstract
A method (POLAR) for the calculation of the molecular polarizability <α> 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 <α> 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.
Highlights
Benichou et al measured the static electric dipole polarizabilities of lithium clusters made of n (n=2-22) atoms [1]
The numerical restricted Hartree-Fock (RHF) value for C1 (1.783Å3) [50] and the density functional theory (DFT) value calculated by Fuentealba (1.882Å3) [3] are significatively above POLAR but on the same order of magnitude as PAPID
For C60, the experimental elementary value measured by Antoine et al (1.28±0.13Å3) [56] and the ab initio value calculated by Norman et al (1.430Å3) [57] are somewhat greater than those obtained with POLAR and PAPID
Summary
Benichou et al measured the static electric dipole polarizabilities of lithium clusters made of n (n=2-22) atoms [1]. They showed that the dipole polarizabilities are an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. Fuentealba and Reyes calculated the dipole polarizability of a series of clusters of the type LinHm using density functional methods [4].
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