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A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons
molecular simulation analysis monatomic carbon chains ultranarrow graphene nanoribbons Computational Physics
2012/4/20
Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MAC...
Epitaxial growth mechanisms of graphene and effects of substrates
Epitaxial growth mechanisms graphene effects of substrates
2012/2/29
The growth process of single layer graphene with and without substrate is investigated using ab-initio, finite temperature molecular dynamic calculations within density functional theory. An understan...
First-principles Analysis of Photo-current in Graphene PN Junctions
First-principles Analysis Photo-current Graphene PN Junctions
2012/2/29
We report a first principles investigation of photocurrent generation by graphene PN junctions. The junctions are formed by either chemically doping with nitrogen and boron atoms, or by controlling ga...
Computation of electron quantum transport in graphene nanoribbons using GPU
Green's function formalism GPU graphene ribbon
2011/8/11
Abstract: The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that ...