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First-Principles Study on the Three-Dimensional Structure of Graphane

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Four kinds of three-dimensional structure of graphane are investigated using first-principles method. It is found that the energy of four different structures has little difference, so the conclusion can be drawn that the four structures are likely to exist synchronously in experiments.

first-principlesstructuregraphane

Weiwei Ju、Hui Wang、Tongwei Li、Zhenya Fu、Qingguo Zhang

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School of Science, Henan University of Science and Technology, Luoyang 471003, China

2010

Key engineering materials

Key engineering materials

ISSN:1013-9826
年,卷(期):2010.434/435
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