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
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: http://dx.doi.org/10.1166/jctn.2006.006
Publication date: 2006-06-01
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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- By this author: Zhao, Jijun ; Wen, Bin ; Zhou, Zhen ; Li, Tingju ; Chen, Zhongfang ; von Ragué Schleyer, Paul ; Xie, John R.H.

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