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Structural Characteristics of Hydrogenated Carbon and Boron Nitride Nanotubes: Impact of HH Interactions
Author(s) -
Tanskanen Jukka T.,
Linnolahti Mikko,
Karttunen Antti J.,
Pakkanen Tapani A.
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800389
Subject(s) - boron nitride , carbon nanotube , materials science , nitride , diamond , boron , optical properties of carbon nanotubes , nanotechnology , carbon nitride , chemical engineering , chemical physics , nanotube , chemistry , composite material , organic chemistry , catalysis , layer (electronics) , engineering , photocatalysis
The structural characteristics of perhydrogenated carbon and boron nitride nanotubes are determined by means of quantum chemical calculations. Two families of nanotubes are systematically studied for both carbon and boron nitride, the nanotubes being derived from the perhydrogenated (110) and (111) sheets of diamond and cubic boron nitride. Single‐walled perhydrogenated carbon nanotubes prefer structures analogous to the (111) sheet. In clear contrast, the single‐walled perhydrogenated boron nitride nanotubes prefer structures analogous to the (110) sheet. The significantly different structural characteristics are due to the polarization of hydrogen atoms in the perhydrogenated boron nitride nanotubes. The presence of attractive electrostatic HH interactions leads to a strong preference for multilayering of the boron nitride sheets and nanotubes. The results are expected to provide new insights into the structural characteristics of main‐group binary hydrides.