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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko, Phys. Rev. Lett., 116, 146101 (2016)

Ab Initio molecular dynamics simulation of the free energy of desorption reveals collective electronic and thermal fluctuations that define the finite-temperature energetics of complex adsorbates.

Tue 17 Oct 2017, 20:24 | Tags: Ab Initio Molecular Dynamics, Density Functional Theory, metal surface, Azobenzene, dispersion interactions, many body dispersion, finite temperature effects, Temperature Programmed Desorption

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