Novel Carbon Nanotube Peapods Encapsulating Au₃₂ Golden Fullerene

Authors: Zhao, Jijun; Wen, Bin; Zhou, Zhen; Li, Tingju; Chen, Zhongfang; von Ragué Schleyer, Paul; Xie, John R.H.

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 3, June 2006 , pp. 459-462(4)

Publisher: American Scientific Publishers

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Abstract:

Hybrid nanostructures ("peapods") with encapsulated Au₃₂ clusters inside single-walled carbon nanotubes (SWNTs) are favorable energetically provided the SWNT diameter is larger than 1.4 nm. Density functional theory computations give exothermic insertion energies per cluster from 1.5 to 2.8 eV for the (11,11), (18,0), and (19,0) SWNTs. Although the relatively weak tube-cluster interactions do not change the cluster geometry significantly, the electronic states of the carbon nanotubes are modified substantially. The Fermi level is shifted and there are new valence and conduction peaks associated with the Au₃₂ cluster. Such "peapod" afford possible ways to tune the electronic properties.

Keywords: NANOSTRUCTURES; AU CLUSTER; CARBON NANOTUBE

Document Type: Short communication

DOI: 10.1166/jctn.2006.006

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