Structure and electronic properties of the nanopeapods-One dimensional C{sub 60}O polymer encapsulated in single-walled carbon nanotubes
- College of Chemistry, Beijing Normal University, Beijing 100875 (China)
- Institute for Materials Chemistry and Engineering and International Research Center for Molecular Systems, Kyushu University, Fukuoka 819-0395 (Japan)
The structure-property relationship of the nanopeapods-one dimensional (1D) C{sub 60}O polymer encapsulated in single-walled carbon nanotubes (SWCNTs)-is studied by means of the self-consistent field crystal orbital method. The calculations show that the nearest distance between the two constituents is within Van der Waals interaction scope in the most stable two peapods. The SWCNT sizes affect not only the stability but also the electronic structures of the peapods. The peapods with larger tube diameters keep the semiconductive and metallic properties of the corresponding pristine SWCNTs. These combination systems are stiffer than the corresponding SWCNTs due to larger Young's moduli. The magnitude order of the calculated mobility of charge carriers is in the range of 10{sup 2}-10{sup 5} cm{sup 2} V{sup -1} s{sup -1} for the peapods, indicating that the combined systems may be good high-mobility electronic materials. - Graphical abstract: Formation of the novel peapod-1D C{sub 60}O polymer encapsulated inside single-walled carbon nanotube. Highlights: Black-Right-Pointing-Pointer Several novel peapods encapsulating one dimensional C{sub 60}O polymers are constructed. Black-Right-Pointing-Pointer Interwall distance of the two most stable peapods is in the Van der Waals scope. Black-Right-Pointing-Pointer All peapods studied are stiffer than the corresponding SWCNTs. Black-Right-Pointing-Pointer These peapods have high mobilies-in the order of 10{sup 2}-10{sup 5} cm{sup 2} V{sup -1} s{sup -1}.
- OSTI ID:
- 21612891
- Journal Information:
- Journal of Solid State Chemistry, Vol. 186; Other Information: DOI: 10.1016/j.jssc.2011.11.039; PII: S0022-4596(11)00645-1; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
Intercalation of organic molecules into SnS{sub 2} single crystals