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Khavryuchenko OV, Frank B. Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters. J Phys Chem A. 2017;121(16):3167-3173doi: 10.1021/acs.jpca.7b02437.
Khavryuchenko, O. V., & Frank, B. (2017). Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters. The journal of physical chemistry. A, 121(16), 3167-3173. https://doi.org/10.1021/acs.jpca.7b02437
Khavryuchenko, Oleksiy V, and Frank, Benjamin. "Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters." The journal of physical chemistry. A vol. 121,16 (2017): 3167-3173. doi: https://doi.org/10.1021/acs.jpca.7b02437
Khavryuchenko OV, Frank B. Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters. J Phys Chem A. 2017 Apr 27;121(16):3167-3173. doi: 10.1021/acs.jpca.7b02437. Epub 2017 Apr 14. PMID: 28391687.
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J Phys Chem A. 2017 Apr 27;121(16):3167-3173. doi: 10.1021/acs.jpca.7b02437. Epub 2017 Apr 14.

Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters.

The journal of physical chemistry. A

Oleksiy V Khavryuchenko, Benjamin Frank

Affiliations

  1. Research and Development Department, TMM LLC , Volodymyrska Street 49a, Kyiv 01601, Ukraine.
  2. Centre for Research in Molecular Modeling , 7141 Sherbrooke Street West, Montréal H4B1R6, QC, Canada.
  3. BasCat-UniCat BASF Joint Lab , Hardenbergstraße 36, D-10623 Berlin, Germany.

PMID: 28391687 DOI: 10.1021/acs.jpca.7b02437

Abstract

A set of flat carbon clusters and ultrashort carbon nanotubes in different anion-radical states was investigated by density functional theory and complete-active space self-consistent field methods. It was found that carbon nanoparticles with pervasively oxidized edges are extremely strong oxidants, and their ground states in catalytic studies should be considered as negatively charged rather than neutral, as it is traditionally done. Negative charging renders initially diamagnetic/semiconducting types of carbon nanoparticles into half-metallic, which can also be achieved by doping with transition metals.

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