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Structure and Properties of (BN)25 Clusters
HE Zhiwei, ZHANG Xiurong
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2019, 36 (2): 219-224.   DOI: 10.19596/j.cnki.1001-246x.7835
Abstract333)   HTML0)    PDF (2120KB)(1591)      
Geometries, stabilities, NBO, vibrational spectroscopy and NICS of (BN)25 clusters were optimized in the framework of density functional theory (DFT) through the use of B3LYP hybrid functional associated with 6-31G(d) basis sets. We found that (BN)25 clusters is stable due to its large average binding energy and energy gap. Charge transfer and s, p hybridization between adjacent B and N atoms are confirmed by NBO analysis. Many vibration peaks are found in infrared spectrum and Raman spectra. Negative nucleus independent chemical shifts(NICS) indicate that BN clusters have aromatic properties.
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