Standard

Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method. / Vorontsov, Alexander V.; Tretyakov, Evgeny V.

в: Physical Chemistry Chemical Physics, Том 20, № 21, 30.05.2018, стр. 14740-14752.

Результаты исследований: Научные публикации в периодических изданияхстатьяРецензирование

Harvard

Vorontsov, AV & Tretyakov, EV 2018, 'Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method', Physical Chemistry Chemical Physics, Том. 20, № 21, стр. 14740-14752. https://doi.org/10.1039/c7cp08411k

APA

Vorontsov, A. V., & Tretyakov, E. V. (2018). Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method. Physical Chemistry Chemical Physics, 20(21), 14740-14752. https://doi.org/10.1039/c7cp08411k

Vancouver

Vorontsov AV, Tretyakov EV. Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method. Physical Chemistry Chemical Physics. 2018 май 30;20(21):14740-14752. doi: 10.1039/c7cp08411k

Author

Vorontsov, Alexander V. ; Tretyakov, Evgeny V. / Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method. в: Physical Chemistry Chemical Physics. 2018 ; Том 20, № 21. стр. 14740-14752.

BibTeX

@article{e263ac1fac7744cda6c1d2d877a87fb0,
title = "Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method",
abstract = "Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. Presently, many methods have been developed for the preparation of GQDs with the required boundaries, shapes and edge terminations. However, research on the properties of GQDs and their applications is limited due to the unavailability of these compounds in pure form. In the present computational study, the standard enthalpy of formation, the standard enthalpy of formation of edges and the standard enthalpy of hydrogenation are studied for hexagonal GQDs with purely zigzag and armchair edges in non-passivated and H-passivated forms using the semiempirical quantum chemistry method pm7. The standard enthalpy of formation of the edge is found to remain constant for GQDs studied in the range of 1 to 6 nm, and the enthalpies of edge C atoms are 32.4 and 35.5 kcal mol-1 for armchair and zigzag edges, respectively. In contrast to some literature data, the standard enthalpy of formation of hydrogenated edges is far from zero, and the values are 7.3 and 8.0 kcal mol-1 C for armchair and zigzag edges, respectively. The standard enthalpy of hydrogenation is found to be -10.2 and -9.72 eV nm-1 for the armchair and zigzag edges, respectively.",
keywords = "NITROGEN-DOPED GRAPHENE, CARBON NANODOTS, NANOSHEET GRAPHENE, OPTICAL-PROPERTIES, PI INTERACTIONS, SURFACE-ENERGY, NANORIBBONS, ADHESION, OXIDE, CORE",
author = "Vorontsov, {Alexander V.} and Tretyakov, {Evgeny V.}",
year = "2018",
month = may,
day = "30",
doi = "10.1039/c7cp08411k",
language = "English",
volume = "20",
pages = "14740--14752",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "21",

}

RIS

TY - JOUR

T1 - Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method

AU - Vorontsov, Alexander V.

AU - Tretyakov, Evgeny V.

PY - 2018/5/30

Y1 - 2018/5/30

N2 - Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. Presently, many methods have been developed for the preparation of GQDs with the required boundaries, shapes and edge terminations. However, research on the properties of GQDs and their applications is limited due to the unavailability of these compounds in pure form. In the present computational study, the standard enthalpy of formation, the standard enthalpy of formation of edges and the standard enthalpy of hydrogenation are studied for hexagonal GQDs with purely zigzag and armchair edges in non-passivated and H-passivated forms using the semiempirical quantum chemistry method pm7. The standard enthalpy of formation of the edge is found to remain constant for GQDs studied in the range of 1 to 6 nm, and the enthalpies of edge C atoms are 32.4 and 35.5 kcal mol-1 for armchair and zigzag edges, respectively. In contrast to some literature data, the standard enthalpy of formation of hydrogenated edges is far from zero, and the values are 7.3 and 8.0 kcal mol-1 C for armchair and zigzag edges, respectively. The standard enthalpy of hydrogenation is found to be -10.2 and -9.72 eV nm-1 for the armchair and zigzag edges, respectively.

AB - Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. Presently, many methods have been developed for the preparation of GQDs with the required boundaries, shapes and edge terminations. However, research on the properties of GQDs and their applications is limited due to the unavailability of these compounds in pure form. In the present computational study, the standard enthalpy of formation, the standard enthalpy of formation of edges and the standard enthalpy of hydrogenation are studied for hexagonal GQDs with purely zigzag and armchair edges in non-passivated and H-passivated forms using the semiempirical quantum chemistry method pm7. The standard enthalpy of formation of the edge is found to remain constant for GQDs studied in the range of 1 to 6 nm, and the enthalpies of edge C atoms are 32.4 and 35.5 kcal mol-1 for armchair and zigzag edges, respectively. In contrast to some literature data, the standard enthalpy of formation of hydrogenated edges is far from zero, and the values are 7.3 and 8.0 kcal mol-1 C for armchair and zigzag edges, respectively. The standard enthalpy of hydrogenation is found to be -10.2 and -9.72 eV nm-1 for the armchair and zigzag edges, respectively.

KW - NITROGEN-DOPED GRAPHENE

KW - CARBON NANODOTS

KW - NANOSHEET GRAPHENE

KW - OPTICAL-PROPERTIES

KW - PI INTERACTIONS

KW - SURFACE-ENERGY

KW - NANORIBBONS

KW - ADHESION

KW - OXIDE

KW - CORE

UR - http://www.scopus.com/inward/record.url?scp=85047998563&partnerID=8YFLogxK

U2 - 10.1039/c7cp08411k

DO - 10.1039/c7cp08411k

M3 - Article

C2 - 29774909

AN - SCOPUS:85047998563

VL - 20

SP - 14740

EP - 14752

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 21

ER -

ID: 13755251