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Updated: Jun 16, 2026

Synthesis of Nine-atom Deltahedral Zintl Ions of Germanium and their Functionalization with Organic Groups
Published on: February 11, 2012
Ab initio study of the structure and chemical bonding of stable Ge(3)Sb(2)Te(6)
Baisheng Sa1, Naihua Miao, Jian Zhou
1Department of Materials Science and Engineering, College of Materials, Xiamen University, 361005 Xiamen, China.
Abstract:
The atomic arrangements and chemical bonding of stable Ge(3)Sb(2)Te(6), a phase-change material, have been investigated by means of ab initio total energy calculations. The results show that an ordered stacking of Ge-Te-Ge-Te-Sb-Te-Te-Sb-Te-Ge-Te- is the most stable configuration in respect that the -Sb-Te-Te-Sb- configuration enhances the structure stability as analyzed by electron localization function (ELF) and bond energies. Ge(3)Sb(2)Te(6) shows the character of a p-type semiconductor as seen from the density of states. The chemical bonding of Ge(3)Sb(2)Te(6) is rather inhomogeneous; strong and weak covalence coexist between Te and Sb atoms, while the strength of the covalent bonding between Te and Ge atoms of various Te-Ge bonds is very close, whereas the interaction between the neighboring Te layers is a van der Waals-type weak bond. The bonding character of Ge(3)Sb(2)Te(6) is assumed to be applied to the other pseudobinary nGeTe.mSb(2)Te(3) phase-change materials.
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