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
Analysis the electronic properties of the zigzag and armchair single wall boron nitride nanotubes with single Li impurity in the various sites
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Electron Spectroscopy and Related Phenomena"
DOI: 10.1016/j.elspec.2018.08.005
Abstract: Abstract We utilized the first-principle density functional theory (DFT) calculation to investigate the structural and electronic properties of various diameters for zigzag and armchair single wall boron nitride nanotubes (ZSWBNNTs and ASWBNNTs) with and without… read more here.
Keywords: single impurity; band; electronic properties; impurity ... See more keywords
Zigzag and armchair AlN nanotubes as anode materials for Mg-ion batteries: Computational study
Sign Up to like & getrecommendations! Published in 2020 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2020.106448
Abstract: Abstract We studied the potential application of a zigzag and an armchair AlN nanotube (AlNNT) as an anode material for the Mg-ion batteries (MIBs) using B3LYP-gCP-D3/6-31G* model chemistry. The Mg2+ adsorption energy on the zigzag… read more here.
Keywords: armchair; adsorption; zigzag; energy ... See more keywords
Distinguishing Zigzag and Armchair Edges on Graphene Nanoribbons by X-ray Photoelectron and Raman Spectroscopies
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.8b02744
Abstract: Graphene nanoribbons (GNRs) have recently emerged as alternative 2D semiconductors owing to their fascinating electronic properties that include tunable band gaps and high charge-carrier mobilities. Identifying the atomic-scale edge structures of GNRs through structural investigations… read more here.
Keywords: raman; zigzag; armchair edges; spectroscopy ... See more keywords