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Effect of argon atoms on charge distributions in small lithium clusters.

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.