Home

Citation: SONG Yan, CHEN Hong-shan, ZHANG Cai-rong, WANG Guang-hou. Structures and Bonding Properties of (BN)_n (n ≤ 12) Clusters[J]. Acta Physico-Chimica Sinica, ;2005, 21(07): 735-739. doi: 10.3866/PKU.WHXB20050708 shu

Structures and Bonding Properties of (BN)_n (n ≤ 12) Clusters

1.
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070； School of Sciences, Lanzhou University of Technology, Lanzhou 730050； National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093

Received Date: 16 November 2004
Available Online: 15 July 2005

The structures of (BN)_n(n≤12) clusters were studied by using genetic al rithm combined with empirical two- and three-body potentials. The low-energy structures were further optimized on the HF/6-31G(d) level. New stable isomers with line, fan, ring, double-ring, triple-ring and cage structures were obtained. The bonding properties of BN bonds in the clusters were analyzed. While atom N forms sp2 hybrid orbitals, atom B forms sp hybrid orbitals in the ring structure. Atom B bonds to three neighbor atoms by sp2 orbitals only when it is located at a node. (BN)6 is the only ring structure without tension.
- (BN)_n cluster;Genetic al rithm;HF ab initio;BN bond
1. [1]
  Xiaodong Chen , Yumin Zhang . An Improved Simulated Annealing Algorithm for Predicting the Molecular Formulas of Organic Compounds. University Chemistry, 2025, 40(9): 19-24. doi: 10.12461/PKU.DXHX202408095
2. [2]
  Kexiang Zhao , Zongrui Wang , Qi-Yuan Wan , Jing-Cai Zeng , Li Ding , Jie-Yu Wang , Jian Pei . Janus-type BN-embedded perylene diimides via a "shuffling" strategy: Regioselective functionalizable building block towards high-performance n-type organic semiconductors. Chinese Chemical Letters, 2025, 36(6): 110339-. doi: 10.1016/j.cclet.2024.110339
3. [3]
  Qi Wu , Changhua Wang , Yingying Li , Xintong Zhang . Enhanced photocatalytic synthesis of H₂O₂ by triplet electron transfer at g-C₃N₄@BN van der Waals heterojunction interface. Acta Physico-Chimica Sinica, 2025, 41(9): 100107-0. doi: 10.1016/j.actphy.2025.100107
4. [4]
  Danqing Wu , Jiajun Liu , Tianyu Li , Dazhen Xu , Zhiwei Miao . Research Progress on the Simultaneous Construction of C—O and C—X Bonds via 1,2-Difunctionalization of Olefins through Radical Pathways. University Chemistry, 2024, 39(11): 146-157. doi: 10.12461/PKU.DXHX202403087
5. [5]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
6. [6]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
7. [7]
  Shengwen XU , Longlong YANG , Houji CAO , Deshuang TU , Xing WEI , Changsheng LU , Hong YAN . Research progress on light-induced functionalization of polyhedral carborane clusters. Chinese Journal of Inorganic Chemistry, 2025, 41(11): 2187-2200. doi: 10.11862/CJIC.20250192
8. [8]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . Atomically Precise (AgPd)₂₇ Nanoclusters for Nitrate Electroreduction to NH₃: Modulating the Metal Core by a Ligand Induced Strategy. Acta Physico-Chimica Sinica, 2025, 41(1): 100008-0. doi: 10.3866/PKU.WHXB202403008
9. [9]
  Linfeng Zhou , Yulin Zhang , Suhao Lin , Longguan Zhu . 2023年北京大学金秋营及第37届中国化学奥林匹克决赛磷团簇相关试题解析与拓展. University Chemistry, 2025, 40(8): 376-387. doi: 10.12461/PKU.DXHX202411030
10. [10]
  Xiaohang JIN , Qi LIU , Jianping LANG . Room‑temperature solid‑state synthesis, structure, and third‑order nonlinear optical properties of phosphine‑ligand‑protected silver thiolate clusters. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1505-1512. doi: 10.11862/CJIC.20250125
11. [11]
  Chengyan Ge , Jiawei Hu , Xingyu Liu , Yuxi Song , Chao Liu , Zhigang Zou . Self-integrated black NiO clusters with ZnIn₂S₄ microspheres for photothermal-assisted hydrogen evolution by S-scheme electron transfer mechanism. Acta Physico-Chimica Sinica, 2026, 42(1): 100154-0. doi: 10.1016/j.actphy.2025.100154
12. [12]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
13. [13]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051
14. [14]
  Linhan Tian , Changsheng Lu . Discussion on Sextuple Bonding in Diatomic Motifs of Chromium Family Elements. University Chemistry, 2024, 39(8): 395-402. doi: 10.3866/PKU.DXHX202401056
15. [15]
  Pengzi Wang , Wenjing Xiao , Jiarong Chen . Copper-Catalyzed C―O Bond Formation by Kharasch-Sosnovsky-Type Reaction. University Chemistry, 2025, 40(4): 239-244. doi: 10.12461/PKU.DXHX202406090
16. [16]
  Jianqiang Zheng , Yongbin Huang , Wencan Ming , Yingju Liu . Intelligent Reaction Optimization: Synthesis of Acetylsalicylic Acid Driven by Deep Learning and Optimization Algorithms. University Chemistry, 2025, 40(9): 87-98. doi: 10.12461/PKU.DXHX202411062
17. [17]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
18. [18]
  Wenke ZHENG , Ce LIU , Wei CHEN , Hongshan KE , Fanlong ZENG , Yibo LEI , Anyang LI , Wenyuan WANG . Synthesis and bonding analysis of low-coordinate Fe and Cr complexes with ultra-bulky silylamino groups. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1285-1293. doi: 10.11862/CJIC.20250095
19. [19]
  Lu Zhuoran , Li Shengkai , Lu Yuxuan , Wang Shuangyin , Zou Yuqin . Cleavage of C―C Bonds for Biomass Upgrading on Transition Metal Electrocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2306003-0. doi: 10.3866/PKU.WHXB202306003
20. [20]
  Xin-Lou Yang , Jieying Hu , Hao Zhong , Qia-Chun Lin , Zhiqing Lin , Lai-Hon Chung , Jun He . Building metal-thiolate sites and forming heterojunction in Hf- and Zr-based thiol-dense frameworks towards stable integrated photocatalyst for hydrogen evolution. Chinese Chemical Letters, 2025, 36(7): 110120-. doi: 10.1016/j.cclet.2024.110120

Get Citation

PDF

XML

Metrics

PDF Downloads(2666)
Abstract views(3264)
HTML views(49)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters

Metrics

通讯作者: 陈斌, bchen63@163.com

Structures and Bonding Properties of (BN)_n (n ≤ 12) Clusters