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The Physicochemical Origins Of Coincident Epitaxy In Molecular Overlayers: Lattice Modeling Vs Potential Energy Calculations, Julie A. Last, Daniel E. Hooks, Andrew C. Hillier, Michael D. Ward
The Physicochemical Origins Of Coincident Epitaxy In Molecular Overlayers: Lattice Modeling Vs Potential Energy Calculations, Julie A. Last, Daniel E. Hooks, Andrew C. Hillier, Michael D. Ward
Andrew C. Hillier
The physicochemical basis for epitaxial stabilization of coincident molecular overlayers is illustrated by comparison of optimum overlayer-substrate configurations calculated with potential energy (PE) methods and a simple geometric lattice misfit modeling algorithm (EpiCalc) that neglects molecular orientations and intermolecular potentials. Using â-bis(ethylenedithio)tetrathiafulvalene triiodide (â-ET2I3), perylenetetracarboxylic diimide (PTCDI), and perylenetetracarboxylic dianhydride (PTCDA) overlayers on a graphite substrate as examples, both methods predict identical optimum azimuthal overlayer orientations for each overlayer that also agree with experimental observations. PE calculations for three hypothetical PTCDA overlayers, with identical lattice parameters but different molecular orientations, predict coincidence at the same azimuthal orientation for all overlayers. …