Framework Contraction in Na-Stuffed Si(cF136)

被引：53

作者：

Beekman, Matt ^{[1
]}

Nenghabi, Emmanuel N. ^{[2
]}

Biswas, Koushik ^{[3
]}

Myles, Charles W. ^{[2
]}

Baitinger, Michael ^{[4
]}

Grin, Yuri ^{[4
]}

Nolas, George S. ^{[1
]}

机构：

[1] Univ S Florida, Dept Phys, Tampa, FL 33620 USA

[2] Texas Tech Univ, Dept Phys, Lubbock, TX 79409 USA

[3] Natl Renewable Energy Lab, Golden, CO 80401 USA

[4] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

INORGANIC CHEMISTRY | 2010年 / 49卷 / 12期

关键词：

CLATHRATE COMPOUNDS; BAND-GAP; SILICON; SI;

D O I：

10.1021/ic1005049

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Systematic crystal structure refinements from powder X-ray diffraction data as well as density functional theory calculations demonstrate that the silicon clathrate II Si(cF136) exhibits a lattice contraction as Na is introduced solely into the Si-28 cages. When the Sin cages, in addition, begin to be filled with Na, a contrasting lattice expansion results. The nonmonotonic structural response to filling is an indication of markedly dissimilar guest framework interactions for Na@Si-20 and Na@Si-28.

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收藏

页码：5338 / 5340

页数：3

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