Effect of argon atoms on charge distributions in small lithium clusters

Grigorenko, B. L. and Nemukhin, A. V. and Sergeev, G. B. and Szász, András (1994) Effect of argon atoms on charge distributions in small lithium clusters. PHYSICAL REVIEW B CONDENSED MATTER, 50. pp. 666-669. ISSN 0163-1829

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Abstract

Charge distributions in lithium clusters Li(n) (n=3,4,5) embedded into a matrix of argon atoms have been computed by means of a combined Hartree-Fock and density-functional-theory approach. The positions of the argon atoms, found using molecular-dynamics techniques, points to the origins of pseudopotential locations. We show that charge alterations in Lin may be as high as 0.2e, reflecting local changes in the environment.

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