Charge distributions in lithium clusters ${\mathrm{Li}}_{\mathit{n}}$ (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 ${\mathrm{Li}}_{\mathit{n}}$ may be as high as 0.2e, reflecting local changes in the environment.

• Received 19 April 1994

DOI:https://doi.org/10.1103/PhysRevB.50.18666