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Quantum mechanical characterization of Single Walled Carbon Nanotube (SWCNT) to evaluate stability and conductivity

Publication Type : Conference Paper

Publisher : ACE 2010 - 2010 International Conference on Advances in Computer Engineering

Source : ACE 2010 - 2010 International Conference on Advances in Computer Engineering, Bangalore, 2010, pp. 39-42

Url : http://www.scopus.com/inward/record.url?eid=2-s2.0-77956168735&partnerID=40&md5=abbe041ff5066e6bd4609259a5dd9363

ISBN : 9780769540580

Keywords : Armchair configuration, Carbon nanotubes, Chiral index, Computational modeling and simulation, Computer simulation, electric conductivity, Electrical conductivity, Mechanical properties, Quantum theory, Single-walled carbon nanotubes (SWCN), SWCNT, Thermodynamic properties

Campus : Amritapuri

School : School of Engineering

Center : Computational Chemistry, Computational Engineering and Networking

Department : Center for Computational Engineering and Networking (CEN)

Year : 2010

Abstract : pSingle 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. © 2010 IEEE./p

Cite this Research Publication : A. Ranganath, Ashish, G., K. Gopal, V., Kutty, K. N., P. K. Krishnan Namboori, and Gopakumar, D., “Quantum mechanical characterization of Single Walled Carbon Nanotube (SWCNT) to evaluate stability and conductivity”, in ACE 2010 - 2010 International Conference on Advances in Computer Engineering, Bangalore, 2010, pp. 39-42.

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