IMPORTANCE OF ATOMIC-LIKE BASIS SET OPTIMIZATION FOR DFT MODELLING OF NANOMATERIALS

E. V. Anikina, I. A. Balyakin, V. P. Beskachko

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摘要

Atomic-like orbital basis sets allow efficient calculation of nanomaterial’s surface properties within the density functional theory. However, unlike plane wave basis sets, they require thorough optimization on a reference system before modelling systems of interest. We considered the basis set optimization procedure for several structures: bulk tantalum carbide, oxygen molecule, bulk lithium, and α-carbyne. We showed that during the optimization procedure not only the total energy of a reference system should be monitored but other physical characteristics (bond length and atomic charges) too. Moreover, optimal basis parameters could not correspond to the minimum total energy of a reference system to get the correct physical properties. We obtained optimal orbital parameters, which can be used for modelling of the following systems: oxygen adsorption on tantalum carbide surface, and Li-functionalized carbyne. Considering oxygen adsorption on TaC surface and Li-functionalization of carbyne, we also demonstrated that the basis set optimization influences binding energies and atomic charges of an adsorbent and a surface.
投稿的翻译标题ОПТИМИЗАЦИЯ ПАРАМЕТРОВ БАЗИСНОГО НАБОРА ДЛЯ DFT МОДЕЛИРОВАНИЯ НАНОМАТЕРИАЛОВ
源语言English
页(从-至)44-50
页数7
期刊Вестник Южно-Уральского государственного университета. Серия: Математика. Механика. Физика
11
2
DOI
Published - 2019

GRNTI

  • 29.00.00 PHYSICS

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