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Effect of a Nitrogen Doping and a Mechanical Stress on the Adsorption Capacity of Graphdiene

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Abstract

The quantum chemical simulation of adsorption of atomic hydrogen on pristine and nitrogen-doped graphdienes has been performed. The preferential sites, adsorption on which is most energetically beneficial, are indicated. The nitrogen presence is shown to substantially increase the adsorption capacity of the sheet. A capacity of the nitrogen-doped graphdiene to be reversibly stretched by 4% under action of external mechanical stress is demonstrated. A mechanical stretching is found to enable the control of the adsorption properties of pristine and also doped graphdienes.

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ACKNOWLEDGMENTS

This work was supported by the Russian Foundation for Basic Research, project no. 16-32-60081 mol_a_dk.

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Authors and Affiliations

  1. National Research Nuclear University MEPhI, 115409, Moscow, Russia

    I. Yu. Dolinskii & K. S. Grishakov

  2. Research Institute for the Development of Scientific and Educational Potential of Youth, 119620, Moscow, Russia

    K. S. Grishakov & V. S. Prudkovskii

  3. University of Crete, 70013, Heraklion, Greece

    V. S. Prudkovskii

Authors
  1. I. Yu. Dolinskii
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  2. K. S. Grishakov
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  3. V. S. Prudkovskii
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Correspondence to K. S. Grishakov.

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Translayed by Yu. Ryzhkov

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Dolinskii, I.Y., Grishakov, K.S. & Prudkovskii, V.S. Effect of a Nitrogen Doping and a Mechanical Stress on the Adsorption Capacity of Graphdiene. Phys. Solid State 61, 274–278 (2019). https://doi.org/10.1134/S1063783419020100

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