Spiral graphone and one sided fluorographene nano-ribbons

The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite arm-chair like hydrogenated/fluorinated graphene (AC-GO/AC-GF) and boat like hydrogenated/fluorinated graphene (B-GO/B-GF) (nano-ribbons which are periodic along the zig-zag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GO and B-GF are energetically more favorable than spiral AC-GO and AC-GF which is opposite to the double sided flat hydrogenated/fluorinated graphene, i.e. graphane/fluorographene. We found that the packed, spiral structures exhibit unexpected localized HOMO-LUMO at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least $T$=1000,K.

Diffusive motion of C60 on a graphene sheet

The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences the motion of external objects in its proximity. The translational motion of a C60 molecule near a graphene sheet is found to be diffusive in the lateral directions. While, in the perpendicular direction, the motion may be described as diffusion in an effective harmonic potential which is determined from the distribution function of the position of the C60 molecule. We also examine the rotational diffusion of C60 and show that its motion over the graphene sheet is not a rolling motion.

Roughness of undoped graphene and its short-range induced gauge field

We present both numerical and analytical study of graphene roughness with a crystal structure including $500 times 500$ atoms. The roughness can effectively result in a random gauge field and has important consequences for its electronic structure. Our results show that its height fluctuations in small scales have scaling behavior with a temperature dependent roughness exponent in the interval of $ 0.6 < chi < 0.7 $. The correlation function of height fluctuations depends upon temperature with characteristic length scale of $ approx 90 {AA}$ (at room temperature). We show that the correlation function of the induced gauge field has a short-range nature with correlation length of about $simeq 2-3 {AA}$. We also treat the problem analytically by using the Martin-Siggia-Rose method. The renormalization group flows did not yield any delocalized-localized transition arising from the graphene roughness. Our results are in good agreement with recent experimental observations.