| (BN)25团簇的结构与性能 |
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| 引用本文： | 何志伟,张秀荣.(BN)25团簇的结构与性能[J].计算物理,2019,36(2):219-224. |
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| 作者姓名： | 何志伟 张秀荣 |
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| 作者单位： | 商丘工学院基础教学部,河南商丘,476000;商丘工学院基础教学部,河南商丘476000;江苏科技大学,江苏镇江212003 |
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| 基金项目： | 国家自然科学基金（51402131）及河南省高等学校重点科研项目（17A120012）资助 |
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| 摘 要： | 采用密度泛函理论的杂化密度泛函（B3LYP）方法，在6-31G （d）基组水平上，对（BN）25团簇进行结构优化和频率计算，得到基态构型，并对其稳定性、自然键轨道（NBO）、振动光谱和NICS进行计算.结果表明：（BN）25团簇的能隙值较高，具有良好的化学稳定性；B原子和N原子的内部及原子之间都会发生s、p轨道杂化，原子之间有少量电荷转移；（BN）25团簇的红外光谱和拉曼光谱都有较多振动峰；（BN）25团簇具有芳香性.
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| 关 键 词： | (BN)25团簇 结构与性能 密度泛函理论 |
| 收稿时间： | 2018-01-22 |
| 修稿时间： | 2018-04-16 |
Structure and Properties of (BN)25 Clusters |
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| 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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| Authors: | HE Zhiwei ZHANG Xiurong |
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| Institution: | 1. Basic Teaching Department, Shangqiu Institute of Technology, Shangqiu 476000, China;2. Jiangsu Universitity of Science and Technology, Zhenjiang 212003, China |
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| 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. |
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| Keywords: | (BN)25clusters structure and properties density functional theory |
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