| Reference : Modeling Nonreactive Molecule−Surface Systems on Experimentally Relevant Time and Len... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Physics | |||
| Physics and Materials Science; Computational Sciences | |||
| http://hdl.handle.net/10993/35407 | |||
| Modeling Nonreactive Molecule−Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111) | |
| English | |
| Li, Zhi [] | |
Tkatchenko, Alexandre  [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >] | |
| Franco, Ignacio [] | |
| 13-Feb-2018 | |
| Journal of Physical Chemistry Letters | |
| American Chemical Society | |
| 9 | |
| 1140 | |
| Yes (verified by ORBilu) | |
| International | |
| 1948-7185 | |
| 1948-7185 | |
| Washington | |
| DC | |
| [en] We propose a computationally efficient strategy to
accurately model nonreactive molecule−surface interactions that adapts density functional theory calculations with the Tkatchenko−Scheffler scheme for van der Waals interactions into a simple classical force field. The resulting force field requires just two adjustable parameters per atom type that are needed to capture short-range and polarization interactions. The developed strategy allows for classical molecular dynamics simulation of molecules on surfaces with the accuracy of highlevel electronic structure methods but for system sizes (103 to 107 atoms) and timescales (picoseconds to microseconds) that go well beyond what can be achieved with first-principles methods. Parameters for H, sp2 C, and O on Au(111) are developed and employed to atomistically model experiments that measure the conductance of a single polyfluorene on Au(111) as a continuous function of its length. The simulations qualitatively capture both the gross and fine features of the observed conductance decay during initial junction elongation and lead to a revised atomistic understanding of the experiment. | |
| http://hdl.handle.net/10993/35407 |
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