Journal Article

FZJ-2017-06702

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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, M. ; Konze, P. M. ; Maintz, S. ; Steinberg, S. ; Mio, A. M. ; Cojocaru-Mirédin, O. ; Zhu, M. ; Müller, M. ; Luysberg, M.FZJ* ; Mayer, J.FZJ* ; Wuttig, M. ; Dronskowski, R. (Corresponding author)

2017
Wiley-VCH Weinheim

This record in other databases:      

Please use a persistent id in citations: doi:10.1002/anie.201612121

Abstract: 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.

---

Contributing Institute(s):

1. Physik Nanoskaliger Systeme (ER-C-1)
2. JARA - HPC (JARA-HPC)

Research Program(s):

1. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
2. Quantum chemistry of chalcogenide nanocrystals for phase-change memories and other applications (jara0033_20161101) (jara0033_20161101)

Appears in the scientific report 2017

---

Database coverage:
; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 10 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---