najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2018-9-1-61-63najo-1379Research ArticleСтатьиHemisorption of hydrogen on the diamond surface containing a “boron + vacancy” defectAnaninaO. Yu.

Zaporizhzhya

PonomarevO. V.

Troitsk, Moscow

RyazanovaA. I.

Troitsk, Moscow

LvovaN. A.

Troitsk, Moscow

Physical Faculty, Zaporizhzhya National UniversityUkraineTechnological Institute for Superhard and Novel Carbon MaterialsRussian Federation2018240820259161–63Copyright © Ananina O.Y., Ponomarev O.V., Ryazanova A.I., Lvova N.A., 20252025Ananina O.Y., Ponomarev O.V., Ryazanova A.I., Lvova N.A.Ananina O.Y., Ponomarev O.V., Ryazanova A.I., Lvova N.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1379

In this paper, we present the results of quantum-chemical modeling for atomic hydrogen adsorption on the C(100)–(2 × 1) diamond surface containing a “boron + monovacancy” complex defect. We also provide a comparison of the energy characteristics of adsorption (activation energy and adsorption heat) for an ordered diamond surface, graphene surface, and a surface containing a “boron + monovacancy” complex defect.

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The authors declare that there are no conflicts of interest present.