Electronic structure and energetics of transition metal surfaces and clusters from a new spd tight-binding method

A new tight-binding description of the valence band of transition metals is developed using an orthogonal basis made of s, p and d atomic orbitals which also allows calculation of the total energy. It is applied to simple surfaces and clusters of rhodium and palladium. The comparison with ab initio data is quite successful. The simplicity of this method opens up the possibility of studying extended defects. (C) 1999 Elsevier Science B.V. All rights reserved.