Manipulation of fullerenes on graphene by modification of the atomic structure.

Manipulation of Manipulation of fullerenes on graphene fullerenes on graphene

by modification of the by modification of the atomic structureatomic structure

The aim of the work is to identify the patterns of behavior of C60 on graphene and find an effective way to manipulate the fullerene molecules on graphene

Method of modelingMethod of modeling

vdWrepbondtot EEEE Total energy system

,

reprep rVE

,612

606vdW

r

1

r

1y2

1AE

Phenomenological energy

n

nE 2bond Energy of occupied electronic state

The interaction potential Van der Waals

The movement of The movement of the fullerene by the fullerene by the square the square graphene graphene sheetsheet(100 К)(100 К)

Potential well of the van der Waals the interaction of C60 with graphene

trajectory of pentagon for fullerene

Movement of Movement of fullerene on graphene fullerene on graphene nanoribbons (300K)nanoribbons (300K)

Potential well of the van der Waals the interaction of C60 with graphene

Rotational trajectory of the C60 at 300 K.

The trajectory of the C60 fullerene with charge + 1e on graphene nanoribbons under the influence of an external electric field strength E = 1 × 108 V / m along axis Y.

Motion of the charged fullerene on graphene nanoribbons

The trajectory of the C60 fullerene with charge + 2e on graphene nanoribbons under the influence of an external electric field strength E = 1 × 108 V / m along axis Y.

The trajectory of the C60 fullerene with charge + 2e on graphene nanoribbons under the influence of an external electric field strength E = 1 × 108 V / m the Y-axis and the intensity E = 1 x 108 V / m, and E = 1 x 107 V / m along the axis X.

The trajectory of the C60 fullerene with charge + 3e on graphene nanoribbons under the influence of an external electric field strength E = 1 × 107 V / m the Y-axis and the intensity E = 1 x 108 V / m, and E = -1 · 108 V / m along the axis X.

The trajectory of the C60 fullerene with charge + 3e on graphene nanoribbons under the influence of an external electric field strength E = 1 × 108 V / m along the Y axis and the intensity E = -1 · 108 V / m along the X axis in the fixed times.

Movement of fullerene on graphene containing defect of rotation bond (300K)

Movement of Movement of fullerene on fullerene on

graphene graphene containing defect containing defect

of rotation of rotation connection connection

(300K)(300K)

Movement fullerene graphene containing defect Movement fullerene graphene containing defect rotation and communication with the hydrogen rotation and communication with the hydrogen atom (300K)atom (300K)