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
Abstract
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.
About the Authors
O. Yu. Ananina
Zaporizhzhya National University, Physical Faculty
Ukraine
Ukraine
Zaporizhzhya
N. A. Lvova
Technological Institute for Superhard and Novel Carbon Materials
Russian Federation
Russian Federation
Troitsk, Moscow
E. V. Severina
Zaporizhzhya National University, Physical Faculty
Ukraine
Ukraine
Zaporizhzhya
References
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.
Review
For citations:
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
Views:
17
Email this article 