Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1

作     者：Wan-Lu Li Wan-Lu Lia Zhi-Yu Jiang Wei-Jia Chen Han-Shi Hu Lai-Sheng Wang Jun Li 李婉璐;陈藤藤;江治宇;陈维嘉;胡憾石;王来生;李隽

作者机构：Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1 Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2019年第32卷第2期

页      面：241-247,I0003页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (No.21590792, No.91426302, and No.21433005) supported by the U.S. National Science Foundation (CHE-1763380) 

主　　题：Photoelectron spectroscopy Metal-boron clusters Ab initio calculations Chemical bonding 

摘      要：Since the discovery of the first drum-like CoB16- complex, metal-doped drum-like boron nanotubular structures have been investigated with various metal dopants and different tubular size, forming a new class of novel nanostructures. The CoB16- cluster was found to be composed of a central Co atom coordinated by two fused B8 rings in a tubular structure, representing the potential embryo of metal-filled boron nanotubes and providing opportunities to design one-dimensional metal-boron nanostructures. Here we report improved photoelectron spectroscopy and a more in-depth electronic structure analysis of CoB16-, providing further insight into the chemical bonding and stability of the drum-like doped boron tubular structures. Most interestingly, we find that the central Co atom has an unusually low oxidation state of ?1 and neutral CoB16 can be viewed as a charge transfer complex (Co-@BB16+), suggesting both covalent and electrostatic interactions between the dopant and the boron drum.