Benchmark Study of the Exchange-Corrected Density Functionals: Application to Strained Boron Nitride Clusters

Year 2017, Volume: 1 Issue: 2, 27 - 34, 15.12.2017

Konstantin Katin

Abstract

We present a quantum chemical study of three
small boron nitride clusters B₂N₂, B₃N₃
and B₄N₄. Their structure and electronic characteristics
are calculated by means of the coupled cluster (CC) and density functional
theory (DFT) techniques. In order to find the best match with the coupled
cluster data the twenty-four DFT exchange-corrected functionals are analyzed.
According to our results, B3P86V5 and B97 functionals reproduce well the
geometry of small boron-nitrides, whereas for the electronic characteristics OP
and VWN functionals give the closest to CC results. Note that prevalent B3LYP
and PBE0 DFT-functionals demonstrate lower accuracy.

Keywords

coupled clusters, density functional theory, exchange-corrected functionals, boron nitride clusters, , boron nitride cubane

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