B_24团簇：环、管、面和笼的从头算密度泛函研究
Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages
摘要：
在密度泛函理论的框架下，利用Born-Oppenheimer分子动力学方法研究了24原子硼团簇的平衡几何和成键系统.研究的异构体有环状结构、凸状结构和准平面结构、管状结构和封闭结构。一个交错的双环被认为是最稳定的结构之间的异构体研究。我们的计算表明，24个原子的硼团簇确实形成了封闭的三维结构。所有异构体都显示最近邻原子的交错排列。这种交错有利于硼簇中的$sp^2$杂交。还可以看到环中的外围原子与平面异构体之间的键的极化。最后，我们讨论了两个硼二十面体的融合。我们发现，当两个二十面体之间的距离小于约6.5a.u的临界距离时，融合发生。
英文摘要：
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the rings, the convex and the quasiplanar structures, the tubes and, the closed structures. A staggered double-ring is found to be the most stable structure amongst the isomers studied. Our calculations reveal that a 24-atom boron cluster does form closed 3-d structures. All isomers show staggered arrangement of nearest neighbor atoms. Such a staggering facilitates $sp^2$ hybridization in boron cluster. A polarization of bonds between the peripheral atoms in the ring and the planar isomers is also seen. Finally, we discuss the fusion of two boron icosahedra. We find that the fusion occurs when the distance between the two icosahedra is less than a critical distance of about 6.5a.u.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
