Curvature-induced polarization in carbon nanoshells
Curvature-induced polarization in carbon nanoshells
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DOI：
10.1016/s0009-2614(02)00820-5
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发表时间：
2002-07-03
影响因子：
2.8
通讯作者：
Yakobson, BI
中科院分区：
文献类型：
--
作者：
Dumitrica, T;Landis, CM;Yakobson, BI
我们研究了石墨壳弯曲引起的正常极化，这是由于在每个原子位置的sp（2）杂化的位移而发生的。基于一个再杂化模型，我们解析地估计了进入凸区的电荷溢出对曲率的依赖性。我们进一步进行了DFT计算，并提取径向原子偶极子的直接电子电荷密度积分。连续介质分析表明，曲率诱导极化的线性磁化率张量是各向同性的，与微观模型和计算结果一致。本征极化效应对于纳米级电子学可能是重要的。(C)2002 Elsevier Science B.V.保留所有权利。
We investigate the normal polarization induced by bending of graphite shells, which microscopically occurs because of a shift in sp(2) hybridization at each atomic site. Based on a rehybridization model we analytically estimate the dependence on curvature of electronic charge spill into convex region. We further performed DFT calculations and extract the radial atomic dipole by direct electronic charge density integration. A continuum analysis assigns a linear susceptibility tensor to the curvature-induced polarization and shows that this tensor is isotropic for hexagonal lattice, in agreement with microscopic model and computations. The intrinsic polarization effect can be important for nanoscale electronics. (C) 2002 Elsevier Science B.V. All rights reserved.