Phonons In Few-layer Graphene And Interplanar Interaction: A First-principles Study

Srijan Kumar Sana; U. V. Waghmare; H. R. Krishnamurthy; A. K. Sood

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Phonons In Few-layer Graphene And Interplanar Interaction: A First-principles Study

机译：几层石墨烯中的声子和平面间相互作用：第一性原理研究

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We use first-principles density-functional theory calculations to determine the vibrational properties of ultrathin n(1 ,2,... ,7)-layer graphene films and present a detailed analysis of their zone-center phonons. We demonstrate that a low-frequency (～ 112 cm~(-1)) optical phonon with out-of-plane displacements exhibits a particularly large sensitivity to the number of layers, although no discernible change in the interlayer spacing is found as n varies. Frequency shifts of the optical phonons in bilayer graphene are also calculated as a function of its interlayer separation and interpreted in terms of the interplanar interaction.

机译：我们使用第一原理密度泛函理论计算来确定超薄n（1,2，...，7）层石墨烯薄膜的振动特性，并对其区域中心声子进行详细分析。我们证明了具有平面外位移的低频（〜112 cm〜（-1））声子对层数表现出特别大的灵敏度，尽管随着n的变化，层间间距没有明显变化。双层石墨烯中光学声子的频移也根据其层间间距进行计算，并根据平面间相互作用进行解释。

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《Physical review》 |2008年第16期|830-835|共6页
作者
Srijan Kumar Sana; U. V. Waghmare; H. R. Krishnamurthy; A. K. Sood;
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正文语种 eng
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carbon; diamond; graphite; density functional theory; local density approximation; gradient and other corrections; phonons in crystal lattices; infrared and raman spectra;

机译：碳;钻石;石墨密度泛函理论局部密度近似;梯度和其他校正;晶格中的声子;红外和拉曼光谱;

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Phonons In Few-layer Graphene And Interplanar Interaction: A First-principles Study

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