This title appears in the Scientific Report : 2017 

Unexpected Ge-Ge Contacts in the Two-Dimensional Ge 4 Se 3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function
Küpers, Michael
Konze, Philipp M. / Maintz, Stefan / Steinberg, Simon / Mio, Antonio M. / Cojocaru-Mirédin, Oana / Zhu, Min / Müller, Merlin / Luysberg, Martina / Mayer, Joachim / Wuttig, Matthias / Dronskowski, Richard (Corresponding author)
JARA - HPC; JARA-HPC
Physik Nanoskaliger Systeme; ER-C-1
Angewandte Chemie / International edition, 56 (2017) 34, S. 10204 - 10208
Weinheim Wiley-VCH 2017
10.1002/anie.201612121
Journal Article
Quantum chemistry of chalcogenide nanocrystals for phase-change memories and other applications
Controlling Configuration-Based Phenomena
Please use the identifier: http://dx.doi.org/10.1002/anie.201612121 in citations.
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.