星团(航天器)
芳香性
化学物理
结晶学
分子内力
化学
分子动力学
价电子
核心电子
材料科学
电子
纳米技术
分子
计算化学
立体化学
物理
有机化学
量子力学
计算机科学
程序设计语言
作者
Lin‐Yan Feng,Jin‐Chang Guo,Yingjin Wang,Xiaoxin Zhang,Hua‐Jin Zhai
摘要
Boron-based nanoclusters show unique geometric structures, nonclassical chemical bonding, and dynamic structural fluxionality. We report here on the theoretical prediction of a binary Pd3B26 cluster, which is composed of a triangular Pd3 core and a tubular double-ring B26 unit in a coaxial fashion, as identified through global structural searches and electronic structure calculations. Molecular dynamics simulations indicate that in the core-shell alloy cluster, the B26 double-ring unit can rotate freely around its Pd3 core at room temperature and beyond. The intramolecular rotation is virtually barrier free, thus giving rise to an antifriction bearing system (or ball bearing) at the nanoscale. The dimension of the dynamic system is only 0.66 nm. Chemical bonding analysis reveals that Pd3B26 cluster possesses double 14π/14σ aromaticity, following the (4n + 2) Hückel rule. Among 54 pairs of valence electrons in the cluster, the overwhelming majority are spatially isolated from each other and situated on either the B26 tube or the Pd3 core. Only one pair of electrons are primarily responsible for chemical bonding between the tube and the core, which greatly weaken the bonding within the Pd3 core and offers structural flexibility. This is a key mechanism that effectively diminishes the intramolecular rotation barrier and facilitates dynamic structural fluxionality of the system. The current work enriches the field of nanorotors and nanomachines.
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