Computational characterization of surfaces of model graphene systems

Z. Peralta-Inga; J. S. Murray; M. Edward Grice; S. Boyd; C. J. O'Connor; P. Politzer

doi:10.1016/S0166-1280(01)00491-2

Computational characterization of surfaces of model graphene systems

Z. Peralta-Inga, J. S. Murray, M. Edward Grice, S. Boyd, C. J. O'Connor, P. Politzer

Research output: Contribution to journal › Article › peer-review

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Abstract

A series of two-dimensional sheets of hexagonal carbon rings, with hydrogens around the edges, has been investigated computationally as models for graphene. Bond distances were optimized at the density functional SVWN/6-31G* level, and then HF/STO-5G electrostatic potentials and local ionization energies were calculated on the systems' surfaces. The potentials above the carbon rings are uniformly weakly negative, especially in the central portions of the systems. Overall, the analysis suggests low reactivity for these regions. On the other hand, certain of the outermost C-C bonds are expected to have considerable double bond character.

Original language	English (US)
Pages (from-to)	147-158
Number of pages	12
Journal	Journal of Molecular Structure: THEOCHEM
Volume	549
Issue number	1-2
DOIs	https://doi.org/10.1016/S0166-1280(01)00491-2
State	Published - Aug 6 2001
Externally published	Yes

Bibliographical note

Funding Information:
The authors acknowledge the support provided by the Advanced Materials Research Institute through DARPA Grant No. MDA 972-97-1-0003.

Keywords

Electrostatic potentials
Graphene
Local ionization energies
Polycyclic hydrocarbons

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10.1016/S0166-1280(01)00491-2

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title = "Computational characterization of surfaces of model graphene systems",

abstract = "A series of two-dimensional sheets of hexagonal carbon rings, with hydrogens around the edges, has been investigated computationally as models for graphene. Bond distances were optimized at the density functional SVWN/6-31G* level, and then HF/STO-5G electrostatic potentials and local ionization energies were calculated on the systems' surfaces. The potentials above the carbon rings are uniformly weakly negative, especially in the central portions of the systems. Overall, the analysis suggests low reactivity for these regions. On the other hand, certain of the outermost C-C bonds are expected to have considerable double bond character.",

keywords = "Electrostatic potentials, Graphene, Local ionization energies, Polycyclic hydrocarbons",

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note = "Funding Information: The authors acknowledge the support provided by the Advanced Materials Research Institute through DARPA Grant No. MDA 972-97-1-0003.",

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AU - Peralta-Inga, Z.

AU - Murray, J. S.

AU - Edward Grice, M.

AU - Boyd, S.

AU - O'Connor, C. J.

AU - Politzer, P.

N1 - Funding Information: The authors acknowledge the support provided by the Advanced Materials Research Institute through DARPA Grant No. MDA 972-97-1-0003.

PY - 2001/8/6

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AB - A series of two-dimensional sheets of hexagonal carbon rings, with hydrogens around the edges, has been investigated computationally as models for graphene. Bond distances were optimized at the density functional SVWN/6-31G* level, and then HF/STO-5G electrostatic potentials and local ionization energies were calculated on the systems' surfaces. The potentials above the carbon rings are uniformly weakly negative, especially in the central portions of the systems. Overall, the analysis suggests low reactivity for these regions. On the other hand, certain of the outermost C-C bonds are expected to have considerable double bond character.

KW - Electrostatic potentials

KW - Graphene

KW - Local ionization energies

KW - Polycyclic hydrocarbons

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Computational characterization of surfaces of model graphene systems

Abstract

Bibliographical note

Keywords

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