A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses

被引：18

作者：

Sykina, Kateryna ^{[1
]}

Bureau, Bruno ^{[2
]}

Le Polles, Laurent ^{[2
]}

Roiland, Claire ^{[2
]}

Deschamps, Michael ^{[3
]}

Pickard, Chris J. ^{[4
]}

Furet, Eric ^{[1
]}

机构：

[1] ENSCR, UMR 6226, Inst Sci Chim Rennes, F-35708 Rennes 7, France

[2] Inst Sci Chim Rennes, UMR 6226, F-35042 Rennes, France

[3] CEMHTI, CNRS UPR 3079, F-45071 Orleans 2, France

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 33期

基金：

英国工程与自然科学研究理事会;

关键词：

SOLID-STATE NMR; EFFICIENT PSEUDOPOTENTIALS; RELAXATION; GESE4;

D O I：

10.1039/c4cp01486c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Solid-state Se-77 NMR measurements, first-principles molecular dynamics and DFT calculations of NMR parameters were performed to gain insight into the structure of selenium-rich GexSe(1-x) glasses. We recorded the fully-relaxed NMR spectra on natural abundance and 100% isotopically enriched GeSe4 samples, which led us to reconsider the level of structural heterogeneity in this material. In this paper, we propose an alternative procedure to initialise molecular dynamics runs for the chalcogenide glasses. The Se-77 NMR spectra calculated on the basis of the structural models deduced from these simulations are consistent with the experimental spectrum.

引用

页码：17975 / 17982

页数：8

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