Atomic structure and doping of microtubules.
Atomic structure and doping of microtubules.
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DOI：
10.1103/physrevb.47.1708
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发表时间：
1993-01
期刊：
影响因子：
--
通讯作者：
Yi;Bernholc
中科院分区：
文献类型：
--
作者：
Yi;Bernholc
用从头算分子动力学方法研究了石墨碳微管的原子和电子结构。充分优化的原子结构的两个微管，反射对称和手性，被发现从他们的理想，石墨衍生的几何形状相差不大。两者都是直接带隙的半导体，分别位于\ensuremath{\Gamma}点和沿着\ensuremath{\Delta}方向。在大型超原胞中的直接计算表明，取代的N和B掺杂微管n和p型。
The atomic and electronic structures of microtubules of graphitic carbon have been investigated by ab initio molecular dynamics. Fully optimized atomic structures of two microtubules, a reflection symmetric and a chiral, are found to differ little from their ideal, graphite-derived geometries. Both are semiconductors with direct band gaps at the \ensuremath{\Gamma} point and along the \ensuremath{\Delta} direction, respectively. It is shown by direct calculations in large supercells that substitutional N and B dope microtubules n and p type.