Boron atoms in the subsurface layers of diamond: Quantum chemical modeling
- Авторлар: Lvova N.A.1,2, Ponomarev O.V.1, Ananina O.Y.3, Ryazanova A.I.1,2
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Мекемелер:
- Technological Institute for Superhard and New Carbon Materials
- Moscow Institute of Physics and Technology
- Zaporizhzhya National University
- Шығарылым: Том 91, № 8 (2017)
- Беттер: 1451-1456
- Бөлім: Structure of Matter and Quantum Chemistry
- URL: https://bakhtiniada.ru/0036-0244/article/view/169658
- DOI: https://doi.org/10.1134/S0036024417080180
- ID: 169658
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
N. Lvova
Technological Institute for Superhard and New Carbon Materials; Moscow Institute of Physics and Technology
Хат алмасуға жауапты Автор.
Email: nlvova@tisnum.ru
Ресей, Troitsk, 142190; Dolgoprudny, Moscow Region, 141701
O. Ponomarev
Technological Institute for Superhard and New Carbon Materials
Email: nlvova@tisnum.ru
Ресей, Troitsk, 142190
O. Ananina
Zaporizhzhya National University
Email: nlvova@tisnum.ru
Украина, Zaporizhzhya
A. Ryazanova
Technological Institute for Superhard and New Carbon Materials; Moscow Institute of Physics and Technology
Email: nlvova@tisnum.ru
Ресей, Troitsk, 142190; Dolgoprudny, Moscow Region, 141701
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