中国物理B ›› 2014, Vol. 23 ›› Issue (6): 66201-066201.doi: 10.1088/1674-1056/23/6/066201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Polythiophene encapsulated inside (13, 0) CNT：A nano-hybrid system

Tayebeh Movlarooy   

  1. Department of Physics, University of Shahrood, Shahrood, Iran
  • 收稿日期:2013-06-01 修回日期:2013-11-22 出版日期:2014-06-15 发布日期:2014-06-15

Polythiophene encapsulated inside (13, 0) CNT：A nano-hybrid system

Tayebeh Movlarooy   

  1. Department of Physics, University of Shahrood, Shahrood, Iran
  • Received:2013-06-01 Revised:2013-11-22 Online:2014-06-15 Published:2014-06-15
  • Contact: Tayebeh Movlarooy E-mail:tayebeh.movlarooy@yahoo.com,tayebeh.movlarooy@shahroodut.ac.ir

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摘要： We present a first-principles calculation on the electronic and optical properties of a hybrid nanotube system consisting of a (13, 0) single-walled carbon nanotube encapsulated by polythiophene. This hybrid-system represents a complete new type of matter and is known as the peapod system. We analyze how the polythiophene changes the electronic and optical properties of the nanotube. In particular, we examine new features in the dielectric function due to the transitions between the states of the polymer and the nanotube. The electronic structure of the combined system appears to be a simple superposition of the individual constituents. The density functional theory calculations demonstrate van der Waals interaction as the bonding mechanism between the tube and the encapsulated molecule.

关键词: electronic structure, peapod, density functional theory, polythiophene

Abstract: We present a first-principles calculation on the electronic and optical properties of a hybrid nanotube system consisting of a (13, 0) single-walled carbon nanotube encapsulated by polythiophene. This hybrid-system represents a complete new type of matter and is known as the peapod system. We analyze how the polythiophene changes the electronic and optical properties of the nanotube. In particular, we examine new features in the dielectric function due to the transitions between the states of the polymer and the nanotube. The electronic structure of the combined system appears to be a simple superposition of the individual constituents. The density functional theory calculations demonstrate van der Waals interaction as the bonding mechanism between the tube and the encapsulated molecule.

Key words: electronic structure, peapod, density functional theory, polythiophene

中图分类号:  (Composites (nanosystems embedded in a larger structure))

  • 62.23.Pq
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 82.20.Wt (Computational modeling; simulation) 73.22.-f (Electronic structure of nanoscale materials and related systems)