The universal parameter nonorthogonal tight binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Ge ...The universal parameter nonorthogonal tight binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Ge n ( n =2—20). A complete agreement with available ab initio results from the lowest energy structures for Ge 2—Ge 6 was obtained and reasonable structures for these clusters were predicted and compared with those of corresponding silicon clusters in the range of n =7—20 . The averaged discrepancy with experiments in binding energies for n =2—7 is about 6% and the calculated electron affinities agree well with the measured values in the range of n =2—8 as well.展开更多
文摘The universal parameter nonorthogonal tight binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Ge n ( n =2—20). A complete agreement with available ab initio results from the lowest energy structures for Ge 2—Ge 6 was obtained and reasonable structures for these clusters were predicted and compared with those of corresponding silicon clusters in the range of n =7—20 . The averaged discrepancy with experiments in binding energies for n =2—7 is about 6% and the calculated electron affinities agree well with the measured values in the range of n =2—8 as well.
