Quantum chemical simulations of water adsorption on a diamond (100) surface with vacancy defects

Lvova, N.A.; Ananina, O.Yu.

doi:10.1134/s0036024413090148

Cited by 11 publications

(4 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The distance between the hydrogen atom and the surface carbon atom was chosen as the reaction coordinate for calculation of H adsorption. The calculation procedure is described in detail in [7].…”

Section: Calculation Techniquementioning

confidence: 99%

Hemisorption of hydrogen on the diamond surface containing a "boron + vacancy" defect

Ananina¹,

Ponomarev²,

Ryazanova³

et al. 2018

Nanosystems: Phys. Chem. Math.

View full text Add to dashboard Cite

In this paper, we present the results of quantum-chemical modeling for atomic hydrogen adsorption on the C(100)-(2 × 1) diamond surface containing a "boron + monovacancy" complex defect. We also provide a comparison of the energy characteristics of adsorption (activation energy and adsorption heat) for an ordered diamond surface, graphene surface, and a surface containing a "boron + monovacancy" complex defect.

show abstract

Section: Calculation Techniquementioning

confidence: 99%

Hemisorption of hydrogen on the diamond surface containing a "boron + vacancy" defect

Ananina¹,

Ponomarev²,

Ryazanova³

et al. 2018

Nanosystems: Phys. Chem. Math.

View full text Add to dashboard Cite

show abstract

“…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.…”

mentioning

confidence: 99%

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

PonomarevOleg

LvovaNatalia

RyazanovaAnna

2017

Surface Innovations

View full text Add to dashboard Cite

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

show abstract

“…A theoretical paper [3] found a metastable monovacancy state, and provided research on the adsorption of atomic and molecular hydrogen in the vicinity of the vacancy defects. The results for quantum-chemical calculations of structural, electronic, and energy characteristics of the water chemisorption on the C(100) -2×1 diamond surface with a vacancy defect are outlined in [4]. The authors of [5] used DFT methods to study the impact of vacancies on the structure of diamond nanoparticles and indicate graphitization of the area around the vacancy.…”

Section: Introductionmentioning

confidence: 99%

“…The aim of this work is a comparative calculation of electronic and energy characteristics of divacancy defect configurations on the C(111) -2×1 surface, as well as energy characteristics of water and hydrogen molecule adsorption on a surface containing divacancy defects. The methodology for this calculation is described in detail in [3,4].…”

Section: Introductionmentioning

confidence: 99%

The divacancy V2 and V–C=C–V configurations on the diamond surface: quantum-chemical simulation

Ananina¹,

Lvova²,

Severina³

2016

Nanosystems: Phys. Chem. Math.

View full text Add to dashboard Cite

This paper presents the results for the quantum-chemical modeling of V 2 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 V 2 and V -C = C -V divacancy defects are shown to change the mechanism and energy characteristics of molecular adsorption.

show abstract

Quantum chemical simulations of water adsorption on a diamond (100) surface with vacancy defects

Cited by 11 publications

References 9 publications

Hemisorption of hydrogen on the diamond surface containing a "boron + vacancy" defect

Hemisorption of hydrogen on the diamond surface containing a "boron + vacancy" defect

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

The divacancy V2 and V–C=C–V configurations on the diamond surface: quantum-chemical simulation

Contact Info

Product

Resources

About