An empirical potential energy function comprising two-and three-body terms, whose parameters have been determiaed from the properties of solid germanium, is used to study the (2Xl) reconstruction of the Ge(001) surfac...An empirical potential energy function comprising two-and three-body terms, whose parameters have been determiaed from the properties of solid germanium, is used to study the (2Xl) reconstruction of the Ge(001) surface. It is found that the formation of a dimer bond lowers the total energy by 0. 73eV/atom, as compared to the surface atoms on the ideal Ge(001) surface.展开更多
A new empirical potential energy function for molecule-cluster interation is presented. It is approximately separated into two contributions: VLBPS which is based upon a modified LAPS potential accounting for the inte...A new empirical potential energy function for molecule-cluster interation is presented. It is approximately separated into two contributions: VLBPS which is based upon a modified LAPS potential accounting for the interations between gas atoms and the cluster and among the gas atoms, and VCLwhich comprises two-and three-they terms representing the atom-atom interations witch the CluSter. This function is transferable from small cluster to bulk system such as solid surfaces. The preliminary dynamications of dissection of H2 and D2 on rigid and non-rigid Cu7 clusters are also given.展开更多
文摘An empirical potential energy function comprising two-and three-body terms, whose parameters have been determiaed from the properties of solid germanium, is used to study the (2Xl) reconstruction of the Ge(001) surface. It is found that the formation of a dimer bond lowers the total energy by 0. 73eV/atom, as compared to the surface atoms on the ideal Ge(001) surface.
文摘A new empirical potential energy function for molecule-cluster interation is presented. It is approximately separated into two contributions: VLBPS which is based upon a modified LAPS potential accounting for the interations between gas atoms and the cluster and among the gas atoms, and VCLwhich comprises two-and three-they terms representing the atom-atom interations witch the CluSter. This function is transferable from small cluster to bulk system such as solid surfaces. The preliminary dynamications of dissection of H2 and D2 on rigid and non-rigid Cu7 clusters are also given.
