engleski

Modelling dynamics of molecules on surfaces: CO on metals

I will present theoretical approaches for modelling dynamics of molecules on surfaces from first principles. I will cover examples such as scattering and adsorption of CO on metals[1], laser induced desorption from surface[2], and vibrational relaxation on surface[3]. [1] I. Lončarić et al., Phys. Rev. Lett 119 (2017) 146101 [2] R. Scholz et al., Phys. Rev. B 94 (2016) 165447 [3] I. Lončarić et al., J. Phys. Chem. Lett 10 (2019) 1043

density functional theory

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