najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2016-7-1-87-92najo-803Research ArticlePAPERS, PRESENTED AT THE CONFERENCEPAPERS, PRESENTED AT THE CONFERENCEThe divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulationThe divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulationAnaninaO. Yu.AnaninaO. Yu.

Zaporizhzhya

Zaporizhzhya

ananyina@znu.edu.uaLvovaN. A.LvovaN. A.

Troitsk, Moscow

Troitsk, Moscow

nlvova@tisnum.ruSeverinaE. V.SeverinaE. V.

Zaporizhzhya

Zaporizhzhya

sev.l@mail.ruZaporizhzhya National University, Physical FacultyZaporizhzhya National University, Physical FacultyTechnological Institute for Superhard and Novel Carbon MaterialsTechnological Institute for Superhard and Novel Carbon Materials20161408202571Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015)8792Copyright © Ananina O.Y., Lvova N.A., Severina E.V., 20252025Ananina O.Y., Lvova N.A., Severina E.V.Ananina O.Y., Lvova N.A., Severina E.V.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/803

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.

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.

diamond surfacedivacancy defectelectronic propertiesadsorption propertiesdiamond surfacedivacancy defectelectronic propertiesadsorption propertiesReferencesKhmelnitsky 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.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.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.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.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.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.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.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.Barnard A.S., Sternberg M. Vacancy Induced Structural Changes in Diamond Nanoparticles. J. Comput. Theor. Nanosci., 2008, 5, P. 1–7.Barnard A.S., Sternberg M. Vacancy Induced Structural Changes in Diamond Nanoparticles. J. Comput. Theor. Nanosci., 2008, 5, P. 1–7.Iakoubovskii K., Stesmans A. Chemical vapour deposition diamond studied by optical and electron spin resonance techniques. J. Phys.: Condens. Matter, 2002, 14, R467.Iakoubovskii K., Stesmans A. Chemical vapour deposition diamond studied by optical and electron spin resonance techniques. J. Phys.: Condens. Matter, 2002, 14, R467.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.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.Pandey K.C. New p-bonded chain model for Si(111)-(2?1) surface. Phys. Rev. Lett., 1981, 47 (26), P. 1913–1917.Pandey K.C. New p-bonded chain model for Si(111)-(2?1) surface. Phys. Rev. Lett., 1981, 47 (26), P. 1913–1917.

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