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1 article(s) from Gaberle, Julian

Calculating free energies of organic molecules on insulating substrates

Julian Gaberle,
David Z. Gao and
Alexander L. Shluger

Beilstein J. Nanotechnol. 2017, 8, 667–674, doi:10.3762/bjnano.8.71

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Figure 1: Lowest-energy adsorption geometries of a CDB and a TCB molecule at a monatomic KCl step edge. Colou...

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Figure 2: Change in entropy for step adhesion at 300 K for CDB (dotted line) and TCB (solid line) as a functi...

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Figure 3: Change in free energy for a single TCB molecule adhering to a step edge at 300 K. Zero on the x-axi...

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Figure 4: Change in free energy for a single CDB molecule adhering to a step edge at 300 K. Zero on the x-axi...

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Figure 5: Change of free energy and entropy of TCB dimer formation as a function of molecular separation at 3...

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Figure 6: Convergence of entropy change upon dimer formation as a function of the MD simulation time at 300 K...

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Published 21 Mar 2017

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