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Title: Atomistic modeling of energetics and dynamics of diffusive and frictional phenomena in C60/graphene-based systems
Keywords: Surface diffusion, nanofriction, atomistic modeling, molecular dynamics (MD), C60, graphene
Issue Date: 24-Jan-2013
Source: MEHDI JAFARY ZADEH (2013-01-24). Atomistic modeling of energetics and dynamics of diffusive and frictional phenomena in C60/graphene-based systems. ScholarBank@NUS Repository.
Abstract: Surface diffusion of adsorbates is not only a key to control the rate of dynamical processes in bottom-up approaches, e.g. self-assembly and growth, but also an important phenomenon in recent technological applications such as nanoelectromechanical systems (NEMS). Moreover, diffusion and friction of nanoscale objects moving on a surface are intimately related. In this thesis, using molecular dynamics simulations, we show that an isolated C60 molecule on graphene substrate exhibits two distinct regimes of Brownian motion, far from conventional description of surface diffusion. The underlying physical origin for this crossover is a mechanism transition of kinetic nanofriction arising from distinctive ways of interaction between the molecule and the substrate in these two regimes. Furthermore, we evaluate the effect of rotational degrees of freedom on the molecular surface diffusion. Additionally, we introduce a chemical route to control molecular mobility. Our findings provide insights and guidelines for controlling the matter at the nanoscale.
Appears in Collections:Ph.D Theses (Open)

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