锗的可转移非正交紧束缚模型：在小团簇中的应用
A transferable nonorthogonal tight-binding model of germanium: application to small clusters
摘要：
我们已经开发了一个可转移的非正交紧束缚锗的总能量模型，并用它来研究小团簇。该模型能较好地描述锗的结合能、体弹性模量和弹性常数。计算的锗体相图与LDA结果吻合得很好。与$n=3-10$的小Ge $_n$团簇的几何构型和结合能非常接近以前的{ \em ab initio}计算和实验。这些结果表明，该模型可以进一步应用于更大尺寸或更长时间尺度的锗团簇的模拟，对于这些团簇，{ \em ab initio}方法的计算量要大得多。
英文摘要：
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to considerably good extent. The calculated bulk phase diagram for germanium agrees well with LDA results. The geometries and binding energies found for small Ge$_n$ clusters with $n=3-10$ are very close to previous {\em ab initio} calculations and experiments. All these results suggest that this model can be further applied to the simulation of germanium cluster of larger size or with longer time scale, for which {\em ab initio} methods is much more computational expensive.
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