The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation
https://doi.org/10.17586/2220-8054-2016-7-1-87-92
Аннотация
This paper presents the results for the quantum-chemical modeling of V2 and V – C = C – V divacancy defects configurations on the C(111) – 2×1 diamond surface. We provide calculations for the geometric, electronic, and energy characteristics for these configurations. Energy characteristics of water and hydrogen molecule adsorption on the surface with divacancy defects are estimated. The presence of V2 and V – C = C – V divacancy defects are shown to change the mechanism and energy characteristics of molecular adsorption.
Об авторах
O. Yu. Ananina
Zaporizhzhya National University, Physical Faculty
Украина
Украина
Zaporizhzhya
N. A. Lvova
Technological Institute for Superhard and Novel Carbon Materials
Россия
Россия
Troitsk, Moscow
E. V. Severina
Zaporizhzhya National University, Physical Faculty
Украина
Украина
Zaporizhzhya
Список литературы
1. Khmelnitsky R.A., Dravin V.A., et al. Mechanical stresses and amorphization of ion-implanted diamond. Nucl. Instrum. Meth. Phys. Res. B, 2013, 304, P. 5–10.
2. Long R., Dai Y., et al. Study of vacancy on diamond (100)(2×1) surface from first-principles. Appl. Surf. Sci., 2008, 254, P. 6478–6482.
3. Filicheva Yu.A., Lvova N.A., Ananina O.Yu. Quantum-Chemical Simulation of Interaction of Hydrogen with Diamond Nanoclusters. Fuller., Nanotub. Carbon Nanostr., 2012, 20 (4–7), P. 616–621.
4. Lvova N.A., Ananina O.Yu. Quantum Chemical Simulations of Water Adsorption on a Diamond (100) Surface with Vacancy Defects. Russian J. Phys. Chem. A, 2013, 87 (9), P. 1515–1519.
5. Barnard A.S., Sternberg M. Vacancy Induced Structural Changes in Diamond Nanoparticles. J. Comput. Theor. Nanosci., 2008, 5, P. 1–7.
6. Iakoubovskii K., Stesmans A. Chemical vapour deposition diamond studied by optical and electron spin resonance techniques. J. Phys.: Condens. Matter, 2002, 14, R467.
7. Hyde-Volpe D., Slepetz B., Kertesz M. The [V – C = C – V] Divacancy and the Interstitial Defect in Diamond: Vibrational Properties. J. Phys. Chem. C, 2010, 114, P. 9563–9567.
8. Pandey K.C. New p-bonded chain model for Si(111)-(2?1) surface. Phys. Rev. Lett., 1981, 47 (26), P. 1913–1917.
Рецензия
Для цитирования:
Ananina O.Yu., Lvova N.A., Severina E.V. The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation. Наносистемы: физика, химия, математика. 2016;7(1):87-92. https://doi.org/10.17586/2220-8054-2016-7-1-87-92
For citation:
Ananina O.Yu., Lvova N.A., Severina E.V. The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(1):87-92. https://doi.org/10.17586/2220-8054-2016-7-1-87-92
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