Chen Meicheng, Huang Shu, Fu Peixin, Chen Bole, Chen Chen, Bi Jie, Ding Kewei, Lu Cheng
School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, People's Republic of China.
Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, People's Republic of China.
J Phys Condens Matter. 2024 Dec 27;37(9). doi: 10.1088/1361-648X/ad9f0b.
Clusters represent intermediate states between isolated atoms and bulk solids. They serve as model systems to elucidate the physical properties of compounds from the atomic or molecular scale to the macroscopic bulk phase. Here, we perform thorough structure searches of neutral boron doped nitrogen clusters by crystal structural analysis by particle swarm optimization cluster structural prediction and density functional theory calculations. The calculated results indicate that the ground state structures of BN(= 4-16) clusters are evolutional from one-dimensional chains to two dimensional rings, and finally to three-dimensional (3D) geometries. Interestingly, the intriguing BNcluster, characterized by a 3D configuration with a central boron atom connecting four Nchains in distinct directions, exhibits exceptional stability. The chemical bonding analysis reveals that the outstanding stability of BNcluster is attributed to the strongandinteractions between the 2orbitals of the boron atom and the surrounding nitrogen atoms, as well as the robustbonds along the four nitrogen chains. The present findings offer important insights for understanding the geometries and electronic properties of neutral boron doped nitrogen clusters and provide an avenue for the design and synthesis of nitrogen-rich compounds.
团簇代表了孤立原子和块状固体之间的中间状态。它们作为模型系统，用于阐明化合物从原子或分子尺度到宏观块状相的物理性质。在此，我们通过粒子群优化团簇结构预测和密度泛函理论计算进行晶体结构分析，对中性硼掺杂氮团簇进行了全面的结构搜索。计算结果表明，BN(= 4 - 16)团簇的基态结构从一维链状演变为二维环状，最终变为三维几何结构。有趣的是，具有三维构型且中心硼原子在不同方向连接四条氮链的BN团簇表现出非凡的稳定性。化学键分析表明，BN团簇的卓越稳定性归因于硼原子的2轨道与周围氮原子之间的强相互作用，以及沿四条氮链的强键。本研究结果为理解中性硼掺杂氮团簇的几何结构和电子性质提供了重要见解，并为富氮化合物的设计与合成提供了一条途径。
