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Charges of Hydrogen Atoms in a Nanodiamond Modified with Proton-Donor Groups

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Abstract

Charges on hydrogen atoms of proton-donor groups (OH, COH, COOH, H) modifying the surface of nanodiamond particles have been simulated by DFT quantum chemical calculations. The highest charge has been found on the OH hydrogen atom.

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Funding

This study was performed under financial support by the Russian Foundation for Basic Research (project no. 17-08-01651) using the facilities of the Computational Center at the St.-Petersburg State Universitety.

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Authors and Affiliations

  1. St. Petersburg State Institute of Technology (Technical University), 190013, St. Petersburg, Russia

    A. V. Petrov, K. N. Semenov & I. V. Murin

Authors
  1. A. V. Petrov
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  2. K. N. Semenov
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  3. I. V. Murin
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Correspondence to A. V. Petrov.

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Petrov, A.V., Semenov, K.N. & Murin, I.V. Charges of Hydrogen Atoms in a Nanodiamond Modified with Proton-Donor Groups. Russ J Gen Chem 90, 927–928 (2020). https://doi.org/10.1134/S1070363220050308

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  • DOI: https://doi.org/10.1134/S1070363220050308

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