Abstract
The quasirelativistic INDO/1 method has been used to generate molecular orbitals for some {Ge x }, doped {Ge x Ga y } and {Ge x As y } clusters. These one-electron energy levels predefine the density of states (DOS) and/or hole functions. The effect of the cluster size (x=24, 56, 92) and that of dopants on the DOS profiles are discussed. The calculations are compared with those generated by periodic crystal orbitals of the EHT quality.
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Boča, R., Hajko, P. & Benco, L. Molecular orbital study of germanium, germanium-gallium and germanium-arsenic clusters. Czech J Phys 42, 685–694 (1992). https://doi.org/10.1007/BF01598729
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DOI: https://doi.org/10.1007/BF01598729