|
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
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.
Reference |
Related Articles |
Metrics
|
|