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 whi ch also allows calculation of the total energy. It is applied to simple sur faces and clusters of rhodium and palladium. The comparison with ab initio data is quite successful. The simplicity of this method opens up the possib ility of studying extended defects. (C) 1999 Elsevier Science B.V. All righ ts reserved.