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Studies of Large Lithium Clusters and their Vacancies with Highly Optimized Localized Orbitals

Published online by Cambridge University Press:  28 February 2011

Mark R. Pederson ,
Joseph G. Harrison  and
Barry M. Klein
Mark R. Pederson
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington D.C. 20375-5000
Joseph G. Harrison
Affiliation:
University of Alabama at Birmingham, Birmingham AL, 35294
Barry M. Klein
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington D.C. 20375-5000
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Abstract

A first-principles local-density based algorithm which employs optimized Gaussian-type orbitals is used to carry out calculations on a large variety of lithium clusters consisting of one to twenty-seven atoms. Bulk moduli, bond lengths and cohesive energies for the isolated clusters are presented and the results are extrapolated so as to predict the bulk (BCC) cohesive energy as well. Vacancy formation energies and vacancy induced lattice relaxation are also presented for three BCC fragments and compared to the bulk experimental results. For our largest cluster, we obtain a vacancy formation energy of 0.36 eV which is in good agreement with the experimental result of 0.34 eV.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 153
Copyright
Copyright © Materials Research Society 1989

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References

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