Abstract

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.

中文翻译：

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基于单硫属元素化物的纳米管的结构和稳定性的非经验计算

摘要

第一次，非经验地计算了通过折叠硫化镓和硒化物单层获得的非手性纳米管的应变能和带隙对它们直径的依赖性。计算是使用CRYSTAL17软件包使用混合密度泛函理论中的原子基础集以及13％的Hartree-Fock交换进行的。考虑到晶体中各层之间的色散相互作用，计算中包括了Grimme经验修正。作为具有不同手性和不同直径的纳米管的模拟结果，建立了单壁纳米管的最小直径，在该最小直径处保留了其外表面上的化学键的完整性。