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

鼓型CoB16-团簇电子结构的探索:罕见的Co（-1）氧化态（英文）

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(清华大学化学系,理论化学中心,有机光电子与分子工程教育部重点实验室,北京100084;美国布朗大学化学系,罗德岛州02912)

机构地区：[1]Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1 [2]Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1

出　　处：《Chinese Journal of Chemical Physics》2019年第2期241-247,I0003,共8页化学物理学报（英文）

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)

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.

关 键 词：Photoelectron spectroscopy Metal-boron clusters Ab initio calculations Chemical bonding 

分 类 号：O614.812[理学—无机化学] TB383.1[理学—化学]