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.
coupled clusters density functional theory exchange-corrected functionals boron nitride clusters boron nitride cubane
Konular | Kimya Mühendisliği |
---|---|
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Aralık 2017 |
Gönderilme Tarihi | 11 Kasım 2017 |
Yayımlandığı Sayı | Yıl 2017 Cilt: 1 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)