Theoretical investigations on closed-shell silicon clusters doped with Cu atoms

Silicon clusters doped with a single copper impurity (CuSiN), which were de tected previously by mass spectrometric experiment, are explored by means o f ab initio analysis. Features related to geometries, stabilities and adsor ption energies of the species CuSiN, with N = 4, 6, 8, 10, 12, 14 are discu ssed. The sensitive dependence of the physical properties of CuSiN clusters on the geometric arrangement of the respective Si-N subsystem, as emerging from our research, is emphasized. (C) 1999 Elsevier Science B.V. All right s reserved.