Structure and Properties of (BN)25 Clusters

doi:10.19596/j.cnki.1001-246x.7835

Abstract

Abstract: 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.

Key words: (BN)₂₅clusters, structure and properties, density functional theory

CLC Number:

O641

HE Zhiwei, ZHANG Xiurong. Structure and Properties of (BN)₂₅ Clusters[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(2): 219-224.

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