Quantum chemical molecular statics applied to study the diffusion of atoms on Al surfaces

S. RAMOS DE DEBIAGGI; A. CARO

Exeter

Congreso; Annual Meeting of the European Physical Society: Condensed Matter Division; 1991

University of Exeter

We use a simpte semiempirical quantum chemical model at a Hartree levelof approximation, supplemented with a pair potential, to study defect (vacancies, selfadatomsand self-adatom cluslers) on the Al(001) surface. We calculate their energiesand equilibrium configurations and analyse the influence of the full relaxation of alldegrees of freedom by comparing our prediction with the available ab initio calculationsreported in the literature