Mechanical properties of graphdiyne sheet

Pei Y.

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Mechanical properties of graphdiyne sheet

机译：石墨二炔片的力学性能

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The influences of strain to the energetic and electronic properties of graphdiyne are investigated based on first-principles calculations. The elastic parameters of graphdiyne are determined by total energy calculation. Compared to graphyne, graphdiyne is softer because it has less C-C bonds. Moreover, the band gap of graphdiyne is tunable under uniform strain. It monotonously increases with increasing strain value, which originates from the decreased orbital overlap between C atoms when strain increases.

机译：基于第一性原理计算，研究了应变对石墨二炔的能量和电子性质的影响。石墨二炔的弹性参数由总能量计算确定。与石墨烯相比，石墨二炔更柔软，因为它的C-C键较少。此外，石墨二炔的带隙在均匀应变下是可调的。它随应变值的增加而单调增加，这是由于应变增加时C原子之间的轨道重叠减少所致。

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《Physica, B. Condensed Matter》 |2012年第22期|共4页
作者
Pei Y.;
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正文语种 eng
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关键词
Elastic; Graphdiyne; Mechanical; Strain;

机译：弹性;石墨二炔;机械;应变;

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Mechanical properties of graphdiyne sheet

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