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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Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation



CO on Cu(111)

Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista, John C. Tully, Phys. Rev. B. 94, 115432 (2016)

We present our efficient and robust ab-initio implementation of tensorial electronic friction and apply it to calculate vibrational lifetimes.  

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