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Energetic stability of boron nitride nanostructures doped with one carbon atom
Author(s) -
Gonçalves Rebeca D.,
Azevedo Sérgio,
Moraes Fernando,
Machado M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22319
Subject(s) - boron nitride , boron , carbon fibers , monolayer , materials science , nitride , nitrogen , doping , carbon nanotube , nanostructure , atom (system on chip) , nanotechnology , chemical physics , chemistry , composite material , optoelectronics , organic chemistry , layer (electronics) , composite number , computer science , embedded system
We have investigated, using first‐principles calculations, the role of a substitutional carbon atom on the geometric stability of boron nitride monolayers, nanotubes, and nanocones. It is shown that the formation of energy depends on the number of atoms for the monolayers and on the diameter for the tubes. It is also found, for the carbon‐doped boron nitride nanotubes, that the value for the strain energy approaches the one obtained for nondoped tubes with increasing diameter. For the structural stability, we have verified that the doping, which introduces an excess of nitrogen or boron, makes each structure more favorable in its reverse atmosphere, i.e., excess of nitrogen is more stable in a boron‐rich growth environment, whereas excess of boron is preferred in a nitrogen‐rich condition. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010