Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

Sun CH; Du AJ; Liu GQiao SZLu GQSmith SC

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Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

机译：Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

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摘要

The surface formation energies of four low-indexed surfaces, including (001), (100), (110) and (011), of tin dioxide (SnO2) terminated by nonmetals (H, N, O, F, Cl, Br, and I) have been studied with the frameworks of density functional theory. A strong dependence of relative surface stabilities on surface atoms has been presented based on the calculations. Several instructions, in particular the selection of specific precursors and morphology controlling agents, have been further illustrated as a guideline for experimentalists.

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来源
《Solid State Communications》 |2010年第20期|957-960|共4页
作者
Sun CH; Du AJ; Liu GQiao SZLu GQSmith SC;
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作者单位

Univ Queensland, Brisbane, Qld, Australia.;

Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia.;

Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.;

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正文语种英语
中图分类固体物理学;
关键词
Tin dioxide; Surface stability; Density functional theory;

Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals

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