Theoretical calculation of the vibrational modes in Ge_(46) clatherate and releted M_xGa_yGe_(46-y) type clatherates

机译：Ge_（46）球面和重新命名的M_xGa_yGe_（46-y）型球面的振动模式的理论计算

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We have calculated theoretically the vibrational modes of the type-I Ge_(46) clathrate and some related Zintl phass structures M_xGa_yGe_(46-y) using ab initio density functinal theory. The vibrational modes of pure Ge_(46) (without guest species) are compared to the M_xGa_yGe_(46-y) structures, and it is found that small metal atoms (e.g. Na) have vanishing restoring force in the large cage, while the larger alkali-earth metal Ba has a restoring force constant less than 10

机译：我们使用从头算密度函数理论理论计算了I型Ge_（46）包合物和一些相关的Zintl相结构M_xGa_yGe_（46-y）的振动模式。将纯Ge_（46）（无客体）的振动模式与M_xGa_yGe_（46-y）结构进行了比较，发现小金属原子（例如Na）在大笼子中具有消失的恢复力，而较大的笼子中碱土金属Ba的恢复力常数小于10

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《Symposium on Thermoelectric Materials 1998-The Next Generation Materials for Small-Scale Refigeration and Power Generation Applications held November 30-December 3, 1998, Boston, Massachusetts, U.S.A.》|1998年|p.443-448|共6页
会议地点 Boston MA(US)
作者
Jianjun Dong; Otto F.Sankey; A.A.Demkov; Ganesk K.Ramachandran; Jan Gryko; Paul McMillan; Wolfgang windl;
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Theoretical calculation of the vibrational modes in Ge_(46) clatherate and releted M_xGa_yGe_(46-y) type clatherates

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