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理想偶极近似法无法预测半导体单壁碳纳米管之间的电子耦合和能量转移。

Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes.

作者信息

Wong Cathy Y, Curutchet Carles, Tretiak Sergei, Scholes Gregory D

机构信息

Department of Chemistry, Centre for Quantum Information and Quantum Control, Institute for Optical Sciences, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6 Canada.

出版信息

J Chem Phys. 2009 Feb 28;130(8):081104. doi: 10.1063/1.3088846.

Abstract

The electronic coupling values and approximate energy transfer rates between semiconductor single-wall carbon nanotubes are calculated using two different approximations, the point dipole approximation and the distributed transition monopole approximation, and the results are compared. It is shown that the point dipole approximation fails dramatically at tube separations typically found in nanotube bundles ( approximately 12-16 A) and that the disagreement persists at large tube separations (>100 A, over ten nanotube diameters). When used in Forster resonance energy transfer theory, the coupling between two point transition dipoles is found to overestimate energy transfer rates. It is concluded that the point dipole approximation is inappropriate for use with elongated systems such as carbon nanotubes and that methods which can account for the shape of the particle are more suitable.

摘要

利用两种不同的近似方法,即点偶极近似和分布跃迁单极近似,计算了半导体单壁碳纳米管之间的电子耦合值和近似能量转移速率,并对结果进行了比较。结果表明,在纳米管束中通常发现的管间距(约12 - 16埃)下,点偶极近似显著失效,并且在大管间距(>100埃,超过十个纳米管直径)时这种不一致仍然存在。当用于福斯特共振能量转移理论时,发现两个点跃迁偶极之间的耦合高估了能量转移速率。得出的结论是,点偶极近似不适用于诸如碳纳米管这样的细长系统,而能够考虑粒子形状的方法更合适。

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