TY - JOUR

T1 - Nonempirical Calculations of the Structure and Stability of Nanotubes Based on Gallium Monochalcogenides

AU - Karpov, V. V.

AU - Bandura, A. V.

AU - Evarestov, R. A.

N1 - Publisher Copyright: © 2020, Pleiades Publishing, Ltd.

PY - 2020/6/1

Y1 - 2020/6/1

N2 - For the first time, the dependences of the strain energy and the band gap of achiral nanotubes obtained by folding monolayers of gallium(II) sulfides and selenides on their diameter have been calculated nonempirically. The calculations were performed using the CRYSTAL17 software package using an atomic basis set within the hybrid density functional theory with a thirteen-percent Hartree–Fock exchange. To take into account the dispersion interactions between the layers in the crystal, the Grimme empirical correction is included in the calculations. As a result of simulation of nanotubes with different chirality and different diameters, the minimum diameters of single-walled nanotubes, at which the integrity of chemical bonds on their outer surface is preserved, are established. It is shown that the dependence of the strain energy on the diameter satisfies the classical law of inverse squares and is the same for nanotubes of the zigzag and armchair types.

AB - For the first time, the dependences of the strain energy and the band gap of achiral nanotubes obtained by folding monolayers of gallium(II) sulfides and selenides on their diameter have been calculated nonempirically. The calculations were performed using the CRYSTAL17 software package using an atomic basis set within the hybrid density functional theory with a thirteen-percent Hartree–Fock exchange. To take into account the dispersion interactions between the layers in the crystal, the Grimme empirical correction is included in the calculations. As a result of simulation of nanotubes with different chirality and different diameters, the minimum diameters of single-walled nanotubes, at which the integrity of chemical bonds on their outer surface is preserved, are established. It is shown that the dependence of the strain energy on the diameter satisfies the classical law of inverse squares and is the same for nanotubes of the zigzag and armchair types.

KW - inorganic nanotubes

KW - semiconductors

KW - gallium chalcogenides

KW - monolayers

KW - strain energy

UR - https://link.springer.com/article/10.1134/S1063783420060116

UR - http://www.scopus.com/inward/record.url?scp=85086268055&partnerID=8YFLogxK

U2 - 10.1134/S1063783420060116

DO - 10.1134/S1063783420060116

M3 - Article

VL - 62

SP - 1017

EP - 1023

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 6

ER -