Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: We present a detailed investigation of static dipole polarizability oflithium clusters containing up to 22 atoms. We first build a database oflithium clusters by optimizing several candidate structures for the groundstate geometry for each size. The full polarizability tensor is determined forabout 5-6 isomers of each cluster size using the finite-field method. Allcalculations are performed using large Gaussian basis sets, and within thegeneralized gradient approximation to the density functional theory, asimplemented in the NRLMOL suite of codes. The average polarizability per atomvaries from 11 to 9 Angstrom^3, within the 8-22 size range and show smootherdecrease with increase in cluster size than the experimental values. While theaverage polarizability exhibits a relatively weak dependence on clusterconformation, significant changes in the degree of anisotropy of thepolarizability tensor are observed. Interestingly, in addition to the expectedeven odd 0 and 1 $\mu B$ magnetic states, our results show several caseswhere clusters with an odd number of Li atoms exhibit elevated spin statese.g. 3 $\mu B$.



Author: Rajendra R. Zope, Tunna Baruah, Mark R. Pederson UTEP and NRL

Source: https://arxiv.org/







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