Quantum chemical molecular statics applied to diffusion of ad-atoms on aluminium surface

S. RAMOS DE DEBIAGGI; A. CARO

Erice, Italia

Workshop; Workshop on Cluster Models for Surface and Bulk Phenomena; 1991

Ettore Mayorana Centre

We use a quantum chemical model based on the Hückel type approximation, supplemented with a pair potential, to study defects (vacancies, self adatomsand self-adatom clusters) 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 reported ab initio resultsreported in the literature