18-04-2012, 05:09 PM
Energetics of Gold Adatom Adsorption on Graphene
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MOTIVATION
Graphene is one of the most studied materials due to its unique physical and chemical properties [1-3].
It is proving to be a promising candidate for several future applications because of its ballistic transport at room temperature combined with chemical and mechanical stability.
Gold is often used in microelectronics because of its resistance to corrosion and chemical reaction.
Computational Details
Calculations have been performed considering atom- atom interaction approach, with Lennard-Jones [4] and Morse potential [5] for Gold-Carbon (Au-C) interactions.
Vibrational frequencies involved in bouncing Au atom on the graphene sheet have been calculated using the force constants (by taking second derivative from the PE curve).
Conclusion
Using both L-J and MP for Au-C interactions, in the minimum energy state, Au atom rests itself at H site. However, MP is slightly more attractive as compared to L-J as evident by comparing the values of energy and distance in table I.
An estimation for the temperature of evaporation of the Au atom from the graphene sheet has been made and it comes out to be of the order of 104 K. Such a high temperature indicates high stability of Au-graphene system