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

Authors : Konstantin Katin

Pages : 27-34

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Publication Date : 2017-12-15

Article Type : Research Paper

Abstract :We present a quantum chemical study of three small boron nitride clusters B 2 N 2 , B 3 N 3 and B 4 N 4 . Their structure and electronic characteristics are calculated by means of the coupled cluster insert ignore into journalissuearticles values(CC); and density functional theory insert ignore into journalissuearticles values(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