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Chemical Science Vol - 5 Issue - 2

Chemical Science Vol -4

Chemical Science Vol -3

Chemical Science Vol -2

Chemical Science Vol -1

Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO₂ surfaces

Content Provider	Royal Society of Chemistry (RSC)
Author	Deringer, Volker L. Dronskowski, Richard
Copyright Year	2014
Abstract	Germanium dioxide (GeO2) finds increasing application on the nanoscale, which calls for a detailed understanding of its crystal surfaces. In particular, the metastable α-quartz-type polymorph of GeO2 exhibits many desirable properties but also a non-trivial structural chemistry. Here, we contribute a surface study of quartz-type GeO2 in which we combine periodic density-functional theory (DFT) with classical chemical reasoning. We report on the most relevant surfaces, both freshly cleaved and structurally optimised. Stability trends of the latter are discussed in terms of the central structural unit—the [GeO4] tetrahedra—and how they are linked at the surface, in seamless extension of Pauling's third rule which had originally been conceived for bulk crystal structures. A more detailed, energy-resolved view is afforded by computing crystal orbital overlap populations (COOP) with a novel projection scheme; this way, a “bond strength” is directly gauged from plane-wave DFT output, and it allows the different surface stabilities to be rationalised in terms of “strengthened” and “weakened” bonds. These results and ways of thinking may be relevant for future studies on nanocrystalline GeO2 and, in a broader context, also for silica (SiO2) and other surfaces.
Starting Page	894
Ending Page	903
Page Count	10
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	5
Issue Number	3
Journal	Chemical Science
DOI	10.1039/c3sc52743c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Classical mechanics Chemical bond Chemical structure Germanium dioxide Density functional theory Shapeshifting Silicon dioxide Metastability
Content Type	Text
Resource Type	Article
Subject	Chemistry

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