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Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1
Wan-Lu Li1, Teng-Teng Chen2, Zhi-Yu Jiang1, Wei-Jia Chen2, Han-Shi Hu1, Lai-Sheng Wang*2, Jun Li*1
1.Department of Chemistry, Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;2.Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA
Abstract:
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.
Key words:  Photoelectron spectroscopy, Metal-boron clusters, Ab initio calculations, Chemical bonding
FundProject:
鼓型CoB16-团簇电子结构的探索:罕见的Co(-1)氧化态
李婉璐1, 陈藤藤2, 江治宇1, 陈维嘉2, 胡憾石1, 王来生*2, 李 隽*1
1.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;2.美国布朗大学化学系,罗德岛州 02912
摘要:
本文发现CoB16-团簇由两个对称、上下错位相连的B8环和位于中心的Co原子组成,它代表了金属掺杂硼纳米管结构的潜在雏形,这一发现为设计一维金属-硼纳米结构提供了机会. 本文报道了CoB16-新的实验光电子能谱,并采用量子化学方法对其电子结构和化学成键特性进行了详细的电子结构分析,为进一步了解金属掺杂硼纳米管结构的化学键和稳定性提供了深入的见解. 有趣的是,发现该类体系的中心Co原子具有异常低的氧化态,即负一价钴(-1). 因此中性CoB16分子可以被视为配体到金属的电荷转移化合物(Co-@BB16+). 研究表明,掺杂金属和硼管之间的相互作用来源于共价和静电作用的相互协调,硼元素低的电负性使得硼团簇成为形成各种低价态化合物的重要化学配体.
关键词:  金属掺杂硼团簇,纳米管状结构,氧化态,电子结构
DOI:10.1063/1674-0068/cjcp1903050
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