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Effect of substitutionally boron‐doped single‐walled semiconducting zigzag carbon nanotubes on ammonia adsorption
Author(s) -
Vikramaditya Talapunur,
Sumithra Kanakamma
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23526
Subject(s) - carbon nanotube , doping , boron , fermi level , materials science , zigzag , ammonia , density functional theory , electron transfer , adsorption , chemical physics , semiconductor , density of states , nanotechnology , inorganic chemistry , chemistry , electron , computational chemistry , condensed matter physics , photochemistry , optoelectronics , organic chemistry , physics , geometry , mathematics , quantum mechanics
We investigate the binding of ammonia on intrinsic and substitutionally doped semiconducting single‐walled carbon nanotubes (SWCNTs) on the side walls using density functional calculations. Ammonia is found to be weakly physisorbed on intrinsic semiconducting nanotubes while on substitutional doping with boron its affinity is enhanced considerably reflected with increase in binding energies and charge transfer. This is attributed to the strong chemical interaction between electron rich nitrogen of ammonia and electron deficient boron of the doped SWCNT. On doping, the density of states are changed compared to the intrinsic case and additional levels are formed near the Fermi level leading to overlap of levels with that of ammonia indicating charge transfer. The doped SWCNTs thus are expected to be a potential candidate for detecting ammonia. © 2014 Wiley Periodicals, Inc.