Importance of Atomic-Like Basis Set Optimization for DFT Modelling of Nanomaterials

Ekaterina Vladimirovna Anikina, Ilya Aleksandrovich Balyakin, Valeriy Petrovich Beskachko


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.

Ключевые слова

Density functional theory; atomic-like basis set; projector-augmented wave method; adsorption

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