Open AccessНеэмпирические расчеты структуры и устойчивости нанотрубок на основе монохалькогенидов галлия
Author(s) -
В.В. Карпов,
А.В. Бандура,
Р.А. Эварестов
Publication year - 2020
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2020.06.49346.023
Subject(s) - zigzag , materials science , nanotube , dispersion (optics) , gallium , inverse , density functional theory , chirality (physics) , band gap , monolayer , condensed matter physics , molecular physics , carbon nanotube , nanotechnology , computational chemistry , optics , quantum mechanics , chemistry , physics , optoelectronics , geometry , mathematics , chiral symmetry breaking , quark , nambu–jona lasinio model , metallurgy
For the first time first-principles calculations were performed to get the dependences of strain energy and band gap of achiral nanotubes obtained by rolling up monolayers of gallium (II) sulfide and selenide. The hybrid density functional method (with 13% of the Hartree-Fock exchange) within the CRYSTAL17 computer code was used. The empirical Grimme correction was applied to describe the dispersion interactions between layers accurately. As a result of simulations of nanotubes with different chirality and different diameters, the minimum diameters of the stable single-walled nanotubes were determined, which retain the continuity of the chemical bonds on the outer nanotube surface. It was shown that the strain energy dependence on a diameter obeys a classical law of inverse squares and is the same for «zigzag» and «armchair» nanotubes.