Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)



h2onag(111)

Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)

Reinhard J. Maurer, Bin Jiang, Hua Guo, John C. Tully, Phys. Rev. Lett. 118, 256001 (2017)

Using nonadiabatic ab-initio molecular dynamics, we study how electronic friction affects mode-dependent energy loss and reaction outcomes during dissociative chemisorption of molecular Hydrogen.  

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



Azo 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.  

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