Impact of 77Te on the structure and Se NMR spectra of Se-rich Ge-Te-Se glasses: a combined experimental and computational investigation.
Impact of 77Te on the structure and Se NMR spectra of Se-rich Ge-Te-Se glasses: a combined experimental and computational investigation.
复制标题
77Te 对富硒 Ge-Te-Se 玻璃结构和 Se NMR 光谱的影响：实验和计算相结合的研究。
DOI：
10.1039/c5cp04416b
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Bouëssel Du Bourg L
中科院分区：
文献类型：
--
作者：
Bouëssel Du Bourg L
Selenium-rich Ge–Te–Se glasses have been synthesized along the GeSe4–GeTe4 pseudo-composition line and acquired by 77Se Hahn echo magic-angle spinning NMR. The comparison with the GeSe4 spectrum shows a drastic modification of the typical double-resonance lineshape even at low Te concentrations (<10%). In order to rationalize this feature and to understand the effect of Te on the structure of our glasses, first-principles molecular dynamics simulations and gauge including projector augmented wave NMR parameter calculations have been performed. The distribution of the tellurium atoms in the selenium phase was shown to be mainly responsible for the 77Se lineshape changes. Another possible factor related to the perturbation of the δiso value due to Te proximity appears to be much more limited in the bulk, while the results obtained using molecular models suggest shifts of several hundreds of ppm.
