Unexpected Ge-Ge Contacts in the Two-Dimensional Ge4Se3Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function

被引：73

作者：

Kuepers, Michael ^{[1
]}

Konze, Philipp M. ^{[1
]}

Maintz, Stefan ^{[1
]}

Steinberg, Simon ^{[1
]}

Mio, Antonio M. ^{[3
]}

Cojocaru-Miredin, Oana ^{[3
]}

Zhu, Min ^{[3
]}

Mueller, Merlin ^{[4
]}

Luysberg, Martina ^{[5
]}

Mayer, Joachim ^{[4
]}

Wuttig, Matthias ^{[3
]}

Dronskowski, Richard ^{[1
,2
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, Chair Solid State & Quantum Chem, Landoltweg 1, D-52056 Aachen, Germany

[2] Rhein Westfal TH Aachen, Julich Aachen Res Alliance JARA HPC, D-52056 Aachen, Germany

[3] Rhein Westfal TH Aachen, Phys Inst IA 1, Aachen, Germany

[4] Rhein Westfal TH Aachen, Gemeinschaftslab Elektronenmikroskopie, Aachen, Germany

[5] Forschungszentrum Julich, Ernst Ruska Ctr, Julich, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2017年 / 56卷 / 34期

关键词：

ab initio calculations; chalcogenides; DOE; solid-state structures; X-ray diffraction; PLANE-WAVE; DIFFRACTION; GE2SB2TE5; COMPOUND; COHP; TE;

D O I：

10.1002/anie.201612121

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A hexagonal phase in the ternary Ge-Se-Te system with an approximate composition of GeSe0.75Te0.25 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 Ge4Se3Te 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 Ge4Se3Te 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.

引用

页码：10204 / 10208

页数：5

共 56 条

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