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The Effects of Radial Compression on the Electronic Properties and Hydrogen Adsorption of SiC Nanotubes
Author(s) -
Alfieri Giovanni
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800180
Subject(s) - materials science , boron nitride , adsorption , carbon nanotube , density functional theory , bond length , atomic orbital , electronic structure , band gap , hydrogen bond , boron , compression (physics) , composite material , chemical physics , computational chemistry , crystallography , chemistry , molecule , optoelectronics , organic chemistry , crystal structure , physics , quantum mechanics , electron
The electronic properties of radially deformed SiC nanotubes (SiCNT) are studied by density functional theory. It is found that the band gap of zig‐zag SiCNT can be engineered by radial compression. The reason for this is found by examining bond length/angle modification and by group theoretical analysis. In addition, the variation of the binding energy of H, in deformed SiCNT, is also studied. The analysis of the structural changes of the CSiH or SiCH bond length/angle, as well as the inspection of the molecular orbitals, shows that tunable hydrogen adsorption is feasible as for its carbon or boron nitride counterparts.