119 citations · 312 across the 13 of their papers we have counts for
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Site-specific reactivity of ethylene at distorted dangling bond configurations on Si(001)
Josua Pecher, Gerson Mette, Michael Dürr +1
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtain…
Comparison of the periodic slab approach with the finite cluster ansatz for metal-organic interfaces at the example of PTCDA on Ag(110)
Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith +5
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: th…
Adsorption geometry and the interface states: The relaxed and compressed phases of NTCDA/Ag(111)
P. Jakob, N. L. Zaitsev, A. Namgalies +5
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and t…
Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches
Phil Rosenow, Ralf Tonner
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy…
Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys
Lars C. Bannow, Oleg Rubel, Phil Rosenow +5
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in galli…