Boron atoms in the subsurface layers of diamond: Quantum chemical modeling

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

doi:10.1134/s0036024417080180

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Cited by 4 publications

(2 citation statements)

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“…1, defect 2). The feature of defect 1 is the formation of C1-C6 hexagonal structure on the surface [8]. The order of bonds between the "hexagon" atoms differs significantly from the order of these atomic bonds on the ordered surface and is close to the bond order of carbon atoms in graphene (Table 1).…”

Section: Adsorption Of Atomic Hydrogen On the Diamond Surface With A mentioning

confidence: 84%

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

Ananina¹,

Ponomarev²,

Ryazanova³

et al. 2018

Nanosystems: Phys. Chem. Math.

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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.

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Section: Adsorption Of Atomic Hydrogen On the Diamond Surface With A mentioning

confidence: 84%

“…Calculations carried out for the cluster surface models have shown [8] that the lowest energy belongs to the state of a complex defect in which boron is in the fourth layer, and the vacancy is in the third layer ( Fig. 1, defect 1).…”

Section: Adsorption Of Atomic Hydrogen On the Diamond Surface With A mentioning

confidence: 99%