Institute of Inorganic Chemistry, Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
I. Physikalisches Institut (IA), RWTH Aachen University, Germany.
Angew Chem Int Ed Engl. 2017 Aug 14;56(34):10204-10208. doi: 10.1002/anie.201612121. Epub 2017 Feb 14.
A hexagonal phase in the ternary Ge-Se-Te system with an approximate composition of GeSe Te has been known since the 1960s but its structure has remained unknown. We have succeeded in growing single crystals by chemical transport as a prerequisite to solve and refine the Ge Se Te structure. It consists of layers that are held together by van der Waals type weak chalcogenide-chalcogenide interactions but also display unexpected Ge-Ge contacts, as confirmed by electron microscopy analysis. The nature of the electronic structure of Ge Se Te was characterized by chemical bonding analysis, in particular by the newly introduced density of energy (DOE) function. The Ge-Ge bonding interactions serve to hold electrons that would otherwise go into antibonding Ge-Te contacts.
自 20 世纪 60 年代以来，人们就已经知道三元 Ge-Se-Te 系统中有一个近似组成为 GeSeTe 的六方相，但它的结构仍然未知。我们已经成功地通过化学传输生长出单晶，这是解决和细化 GeSeTe 结构的前提。它由通过范德华型弱的硫属元素-硫属元素相互作用结合在一起的层组成，但电子显微镜分析也证实了它存在意想不到的 Ge-Ge 接触。GeSeTe 的电子结构性质通过化学键分析来表征，特别是通过新引入的能量密度（DOE）函数。Ge-Ge 键合相互作用用于保持原本会进入反键 Ge-Te 接触的电子。
