Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.11.011
Abstract: Abstract We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine ( F1 ) and its derivatives ( F2 – F4 ). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the… read more here.
Keywords: armchair carbon; interactions zigzag; armchair nanotubes; comparison noncovalent ... See more keywords
Structural, mechanical, and electronic properties of nanotubes based on buckled arsenene: A first-principles study
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DOI: 10.1016/j.mtcomm.2019.100791
Abstract: Abstract At present work, the structural, mechanical, and electronic properties of zigzag and armchair buckled arsenene nanotubes are investigated using density functional theory. All nanotubes are found to be stable by means of vibrational spectra… read more here.
Keywords: armchair; mechanical electronic; electronic properties; structural mechanical ... See more keywords