Density functional theory study of the SiF molecule adsorption and decomposition on p(2×2) reconstructed Si(001) surface

Bouamama, L.; Lounis, A.; Mokrani, A.; Ziane, A.; Bouarab, S.; Rhallabi, A.

doi:10.1016/j.susc.2020.121602

Cited by 4 publications

(1 citation statement)

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“…For example, Bieri et al calculated the surface diffusion of cyclohexa- m -phenylene on noble metal surfaces using DFT and the climbing-image nudged elastic band (CI-NEB) method . However, only a few studies about the dynamic processes of the strongly adsorbed molecules on highly reactive semiconductor surfaces using DFT and a transition-state-finding method, such as CI-NEB, are reported, as far as we know. − …”

Section: Introductionmentioning

confidence: 99%

Microscopic Hopping Mechanism of an Isolated PTCDA Molecule on a Reactive Ge(001) Surface

et al. 2020

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The molecular hopping of a lone 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) molecule adsorbed on a Ge(001) surface is studied by density functional theory calculations and the climbing-image nudged elastic band method, in which the PTCDA molecule moves along a trough between two adjacent Ge dimer rows. We confirm the previously reported stable state (SS) structure and determine the transition state (TS) structure during the hopping. The TS exhibits the following characteristic features: PTCDA is almost flat above the surface and the adsorption energy (−1.69 eV) is mostly due to the van der Waals (vdW) interaction. The hopping rate constant calculated from the Gibbs free energy of activation indicates that PTCDA is unlikely to hop at 500 K but likely to hop at about 700 K. From changes of Ge–O bond distances during the hopping, the mechanism is named an “inchworm/cheetah”-like hopping with concerted dimer flipping. The origin of the adsorption energy changes from the chemical interaction plus the vdW interaction at the SS to the vdW interaction at the TS during the hopping. The present study gives an insight that strongly adsorbed planar molecules with functional groups on reactive semiconductor surfaces are more mobile than expected.

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