Wan-Lu Li, Teng-Teng Chen, Zhi-Yu Jiang, Wei-Jia Chen, Han-Shi Hu, Lai-Sheng Wang, Jun Li. Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1[J]. Chinese Journal of Chemical Physics , 2019, 32(2): 241-247. doi: 10.1063/1674-0068/cjcp1903050
Citation: Wan-Lu Li, Teng-Teng Chen, Zhi-Yu Jiang, Wei-Jia Chen, Han-Shi Hu, Lai-Sheng Wang, Jun Li. Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1[J]. Chinese Journal of Chemical Physics , 2019, 32(2): 241-247. doi: 10.1063/1674-0068/cjcp1903050

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

doi: 10.1063/1674-0068/cjcp1903050
Funds:  The theoretical work done at Tsinghua University was supported by the National Natural Science Foundation of China (No.21590792, No.91426302, and No.21433005). The calculations were performed using resources from the Computational Chemistry Laboratory of the Department of Chemistry under the Tsinghua Xuetang Talents Program. The experimental work done at Brown University was supported by the U.S. National Science Foundation (CHE-1763380).
  • Received Date: 2019-03-17
  • 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.
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Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1

doi: 10.1063/1674-0068/cjcp1903050
Funds:  The theoretical work done at Tsinghua University was supported by the National Natural Science Foundation of China (No.21590792, No.91426302, and No.21433005). The calculations were performed using resources from the Computational Chemistry Laboratory of the Department of Chemistry under the Tsinghua Xuetang Talents Program. The experimental work done at Brown University was supported by the U.S. National Science Foundation (CHE-1763380).

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.

Wan-Lu Li, Teng-Teng Chen, Zhi-Yu Jiang, Wei-Jia Chen, Han-Shi Hu, Lai-Sheng Wang, Jun Li. Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1[J]. Chinese Journal of Chemical Physics , 2019, 32(2): 241-247. doi: 10.1063/1674-0068/cjcp1903050
Citation: Wan-Lu Li, Teng-Teng Chen, Zhi-Yu Jiang, Wei-Jia Chen, Han-Shi Hu, Lai-Sheng Wang, Jun Li. Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1[J]. Chinese Journal of Chemical Physics , 2019, 32(2): 241-247. doi: 10.1063/1674-0068/cjcp1903050

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