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Electrical Conductivity and Thermodynamic Stability of Single Walled Carbon Nanotube Using First Principles 


Anirudh Ranganath, Ashish G., Varun Gopal K., K. Narayanan Kutty, Krishnan Namboori P. K.* & Deepa Gopakumar
Computational Chemistry Group, Computational Engineering and Networking, AMRITA Vishwa Vidyapeetham, Ettimadai, Coimbatore-641105


Single Walled Carbon Nanotube (SWCNT) is known to have unique thermodynamic and electrical properties which mainly depends upon the chiral index values (n,m). Quantum mechanical modeling and simulation studies were conducted for these samples to characterize the above properties. The energy gap of conducting carbon nano tubes has been found to be negligibly small. Armchair configuration with (n=m) is found to be highly stable. All these samples are found to be conducting. Structures with n and m values (8,7), (7,8),(7,6), (7,2), (6,5), (5,3) (4,5) and (3,5) are found to be unstable and are all semiconductors. 



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SWCNT, Computational modeling and simulation, armchair configuration, thermodynamic properties, chiral index, electrical conductivity 

Received:                   Published Date:

23 Feb 2010             02 Sep 2011

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Computational modeling and simulation
armchair configuration 
thermodynamic properties
chiral index 
electrical conductivity 
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