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首页> 外文期刊>Physica status solidi, B. Basic research >Theoretical study of the electronic structure and the totally symmetric vibrations of selected CoMoCat carbon nanotubes
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Theoretical study of the electronic structure and the totally symmetric vibrations of selected CoMoCat carbon nanotubes

机译：所选CoMoCat碳纳米管的电子结构和全对称振动的理论研究

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In situ Raman spectroelectrochemical studies of CoMoCat single-walled carbon nanotubes enriched in (6,5) tubes have been carried out recently. We performed calculations on the density functional level using local density approximation for the electronic and vibrational properties of the most abundant tubes in these samples. The following chiral semiconducting tubes were investigated: (6,4), (7,3), (6,5), (9,1), and (7,5). The calculated and the measured frequencies of the RBM and G(-) moldes agree within several wave numbers. The calculated E-11, E-22 transition energies -after 30% and 20% upscaling, respectively- are comparable with the experimental values. The quenching of the RBM band with p- and n-doping can be interpreted within the rigid band approximation was shown by calculating the density of states for neutral and charged tubes. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
机译：最近已经进行了富含（6,5）管的CoMoCat单壁碳纳米管的原位拉曼光谱电化学研究。我们使用局部密度近似法对这些样品中最丰富的试管的电子和振动特性进行了密度函数水平的计算。研究了以下手性半导体管：（6,4），（7,3），（6,5），（9,1）和（7,5）。 RBM和G（-）模具的计算频率和测量频率在几个波数内一致。在分别放大30％和20％后，计算出的E-11，E-22跃迁能与实验值相当。通过计算中性管和带电管的状态密度，可以得出刚性带近似值可以解释为在p和n掺杂下对RBM带的淬灭。 （C）2008 WILEY-VCH Verlag GmbH＆Co.KGaA，Weinheim

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