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O: Fachverband Oberflächenphysik

O 96: Poster Session VII: Poster to Mini-Symposium: Frontiers of electronic-structure theory IV

O 96.3: Poster

Thursday, March 4, 2021, 10:30–12:30, P

Sticking coefficient for atoms scattering off metallic surfaces — •Celso Ricardo Caldeira Rego — Institute of Nanotechnology KIT

Achieving a complete understanding of the quantum dynamical processes arising when an atom approaches a metallic surface remains a challenge in surface physics. Conventional approaches based on the Born-Oppenheimer approximation become inapplicable when some charge is transferred between the surface and the adatom, and the resulting image-charge potential accelerates the particle towards the surface. Here, we solve the time-dependent Schrödinger equation to compute the electronic contribution to the sticking coefficient for a generalized version of the Anderson-Newns Hamiltonian and obtain adsorption probabilities as large as 15%. Numerical simulations demonstrate that the creation of low-energy electron-hole pairs is an efficient dissipation mechanism that may absorb kinetic energy from the incident particle to cause adsorption. The recently proposed exact-factorization formalism affords a physical interpretation of the results.