Vacancies in the C(1 0 0)-(2 × 1) diamond surface layers

Lvova, N.A.; Ponomarev, O. V.; Ryazanova, A. I.

doi:10.1016/j.commatsci.2017.02.009

Computational Materials Science

2017

DOI: 10.1016/j.commatsci.2017.02.009

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Vacancies in the C(1 0 0)-(2 × 1) diamond surface layers

N.A. Lvova

O. V. Ponomarev

A. I. Ryazanova

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Cited by 4 publications

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“…Calculations within the semiempirical method are described comprehensively in the papers of Lvova et al, 35,39 Lvova and Ananina 40 and Ponomarev et al 41 For systems with an even and an odd number of electrons, calculations were performed for the singlet and doublet states, respectively.…”

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confidence: 99%

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

PonomarevOleg

LvovaNatalia

RyazanovaAnna

2017

Surface Innovations

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This paper presents the results of quantum-chemical calculations of the adsorption and desorption activation energy bonding energy and the results of the interactions between particles (hydrogen (H), oxygen (O), methylene (CH 2 ) and carbon monoxide (CO)) with point defects on a reconstructed hydrogenated diamond surface C(100)-(2×1): a monovacancy, a divacancy and an adatom. The paper describes the most probable single acts of etching and restoration of an ordered surface. It is shown that the most likely single etching acts among the considered processes are the formation of carbon monoxide molecules from adatoms and oxygen from the gas phase. The most effective process of restoring an ordered surface is the attachment of methylene molecules to divacancy defects. It is assumed that some 'empty' dimer rows are formed as a result of surface vacancy defect etching. The results can be used to analyze the physical and chemical processes on the diamond surface during reactive ion etching using hydrogen-/oxygen-based plasma. NotationE act adsorption activation energy E b bond energy (heat of adsorption) E cl energy of the diamond cluster E des desorption activation energy E p energy of an isolated particle E saddle saddle point of the reaction coordinate E sys energy of the diamond cluster with adsorbed particle DE change in the total energy of the surface + particle system

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confidence: 99%

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

PonomarevOleg

LvovaNatalia

RyazanovaAnna

2017

Surface Innovations

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Nitrogen-vacancy defects near the С(100)-(2 × 1) diamond surface

2018

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Adsorption Properties of the C(100)-(2×1) Diamond Surface with Vacancy Defects and “Nitrogen + Vacancy” Complexes

Ryazanova

Lvova

2019

Russ. J. Phys. Chem.

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Vacancies in the C(1 0 0)-(2 × 1) diamond surface layers

Cited by 4 publications

References 40 publications

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

Nitrogen-vacancy defects near the С(100)-(2 × 1) diamond surface

Adsorption Properties of the C(100)-(2×1) Diamond Surface with Vacancy Defects and “Nitrogen + Vacancy” Complexes

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Vacancies in the C(1 0 0)-(2 × 1) diamond surface layers

Cited by 4 publications

References 40 publications

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

Nitrogen-vacancy defects near the С(100)-(2 × 1) diamond surface

Adsorption Properties of the C(100)-(2×1) Diamond Surface with Vacancy Defects and “Nitrogen + Vacancy” Complexes

Contact Info

Product

Resources

About

Nitrogen-vacancy defects near the С(100)-(2 × 1) diamond surface