Email this article Boron atoms in the subsurface layers of diamond: Quantum chemical modeling
- Authors: Lvova N.A.1,2, Ponomarev O.V.1, Ananina O.Y.3, Ryazanova A.I.1,2
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Affiliations:
- Technological Institute for Superhard and New Carbon Materials
- Moscow Institute of Physics and Technology
- Zaporizhzhya National University
- Issue: Vol 91, No 8 (2017)
- Pages: 1451-1456
- Section: Structure of Matter and Quantum Chemistry
- URL: https://bakhtiniada.ru/0036-0244/article/view/169658
- DOI: https://doi.org/10.1134/S0036024417080180
- ID: 169658
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Abstract
Results from quantum-chemical modeling of the configurations of boron impurities and BV complexes of “boron + monovacancy” on diamond surface C(100)–(2 × 1) are presented with their positions varied in subsurface layers. The geometric, electronic, and energy characteristics of these configurations are calculated. It is shown that the most stable BV complexes are complex defects consisting of an impurity defect in the fourth layer and an intrinsic defect in the third layer. The bonding energy of a hydrogen atom and a surface containing the most stable of the studied defects is estimated.
About the authors
N. A. Lvova
Technological Institute for Superhard and New Carbon Materials; Moscow Institute of Physics and Technology
Author for correspondence.
Email: nlvova@tisnum.ru
Russian Federation, Troitsk, 142190; Dolgoprudny, Moscow Region, 141701
O. V. Ponomarev
Technological Institute for Superhard and New Carbon Materials
Email: nlvova@tisnum.ru
Russian Federation, Troitsk, 142190
O. Yu. Ananina
Zaporizhzhya National University
Email: nlvova@tisnum.ru
Ukraine, Zaporizhzhya
A. I. Ryazanova
Technological Institute for Superhard and New Carbon Materials; Moscow Institute of Physics and Technology
Email: nlvova@tisnum.ru
Russian Federation, Troitsk, 142190; Dolgoprudny, Moscow Region, 141701
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