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Insertion of atoms and fullerenes into layers of graphene structures

Journal Article


Abstract


  • In this paper, we use a continuum approach together with the Lennard-Jones

    potential to determine the potential energy for an atom and a C60 fullerene interacting

    with a single-layer graphene sheet. We also consider the interactions involving double-layer

    graphene structures. In order to explore the possibility of using double-layer graphene

    structures as a nano-carrier for targeted drug delivery, we investigate the molecular insertion

    of a carbon atom and a C60 molecule into the space between the graphene layers. We

    find that an atom and the outer surface of the fullerene prefer to be approximately 3.4 and

    2.95 ˚A away from a single-layer graphene, which is consistent with the literature. Further,

    we find that the minimum distances between the two layers of the graphene structure for

    an atom and a C60 molecule to be accepted into the interspace are 6.2 and 12.2 ˚A, respectively.

    However, we find that when the distances between the layers equal to 6.8 and 13 ˚A

    for the atom and the C60 molecule, respectively, the total interaction energy is minimum

    and therefore the system is most stable. When the inter-layer distance is greater than

    6.8 and 13 ˚A for the atom and the fullerene C60, even though the atom and the fullerene

    C60 will be accepted into the inter-layer spacing, the system is not stable as the energy is

    higher. Knowledge of the size of the inter-layer spacing may be particularly useful for the

    design of the double-layer graphene structures for drug delivery applications.

Publication Date


  • 2012

Citation


  • Thamwattana, N. (2012). Insertion of atoms and fullerenes into layers of graphene structures. Dynamics of Continuous, Discrete and Impulsive Systems Series B: Applications and Algorithms, 19 (4-5b), 597-611.

Scopus Eid


  • 2-s2.0-84865168326

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/504

Number Of Pages


  • 14

Start Page


  • 597

End Page


  • 611

Volume


  • 19

Issue


  • 4-5b

Place Of Publication


  • Canada

Abstract


  • In this paper, we use a continuum approach together with the Lennard-Jones

    potential to determine the potential energy for an atom and a C60 fullerene interacting

    with a single-layer graphene sheet. We also consider the interactions involving double-layer

    graphene structures. In order to explore the possibility of using double-layer graphene

    structures as a nano-carrier for targeted drug delivery, we investigate the molecular insertion

    of a carbon atom and a C60 molecule into the space between the graphene layers. We

    find that an atom and the outer surface of the fullerene prefer to be approximately 3.4 and

    2.95 ˚A away from a single-layer graphene, which is consistent with the literature. Further,

    we find that the minimum distances between the two layers of the graphene structure for

    an atom and a C60 molecule to be accepted into the interspace are 6.2 and 12.2 ˚A, respectively.

    However, we find that when the distances between the layers equal to 6.8 and 13 ˚A

    for the atom and the C60 molecule, respectively, the total interaction energy is minimum

    and therefore the system is most stable. When the inter-layer distance is greater than

    6.8 and 13 ˚A for the atom and the fullerene C60, even though the atom and the fullerene

    C60 will be accepted into the inter-layer spacing, the system is not stable as the energy is

    higher. Knowledge of the size of the inter-layer spacing may be particularly useful for the

    design of the double-layer graphene structures for drug delivery applications.

Publication Date


  • 2012

Citation


  • Thamwattana, N. (2012). Insertion of atoms and fullerenes into layers of graphene structures. Dynamics of Continuous, Discrete and Impulsive Systems Series B: Applications and Algorithms, 19 (4-5b), 597-611.

Scopus Eid


  • 2-s2.0-84865168326

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/504

Number Of Pages


  • 14

Start Page


  • 597

End Page


  • 611

Volume


  • 19

Issue


  • 4-5b

Place Of Publication


  • Canada