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

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

Research output: Contribution to journalArticleResearchpeer-review

Abstract

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.
Translated title of the contributionОПТИМИЗАЦИЯ ПАРАМЕТРОВ БАЗИСНОГО НАБОРА ДЛЯ DFT МОДЕЛИРОВАНИЯ НАНОМАТЕРИАЛОВ
Original languageEnglish
Pages (from-to)44-50
Number of pages7
JournalВестник Южно-Уральского государственного университета. Серия: Математика. Механика. Физика
Volume11
Issue number2
DOIs
Publication statusPublished - 2019

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Nanostructured materials
Discrete Fourier transforms
Tantalum carbide
Oxygen
Adsorption
Bond length
Binding energy
Lithium
Adsorbents
Surface properties
Density functional theory
Physical properties
Molecules
barban

GRNTI

  • 29.00.00 PHYSICS

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  • VAK List

Cite this

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title = "IMPORTANCE OF ATOMIC-LIKE BASIS SET OPTIMIZATION FOR DFT MODELLING OF NANOMATERIALS",
abstract = "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.",
author = "Anikina, {E. V.} and Balyakin, {I. A.} and Beskachko, {V. P.}",
year = "2019",
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AU - Beskachko, V. P.

PY - 2019

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AB - 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.

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