21 citations · 70 across the 6 of their papers we have counts for
6 papers
Spin Filter Properties of Armchair Graphene Nanoribbons with Substitutional Fe Atoms
Frank Hagelberg, Alexander Kaiser, Ivan Sukuba +1
The spin filter capability of a (0,8) armchair graphene nanoribbon with Fe atoms at substitutional sites is investigated by density functional theory in combination with the non-eq…
Experimental evidence for the influence of charge on the adsorption capacity of carbon dioxide on charged fullerenes
Stefan Ralser, Alexander Kaiser, Michael Probst +4
We show, with both experiment and theory, that adsorption of is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium dr…
Coronene and pyrene (5, 7)-member ring defects: Infrared spectra, energetics and alternative formation pathways
Silvia Oettl, Stefan E. Huber, Stefan Kimeswenger +1
PAHs are known to be one of the carriers of the ubiquitous aromatic IR bands. The IR spectra of many objects show IR emission features derived from PAH molecules of different size.…
Carbonic Acid Revisited: Vibrational Spectra, Energetics and the Possibility of Detecting an Elusive Molecule
Stefan E. Huber, Silvia Dalnodar, Wolfgang Kausch +2
We calculate harmonic frequencies of the three most abundant carbonic acid conformers. For this, different model chemistries are investigated with respect to their benefits and sho…
Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects
Stefan E. Huber, Andreas Mauracher, Michael Probst
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional th…
Thermal stabilization of thin gold nanowires by surfactant-coating: a molecular dynamics study
Stefan E. Huber, Chompunuch Warakulvit, Jumras Limtrakul +2
The thermal stabilization of thin gold nanowires with a diameter of about 2 nm by surfactants is investigated by means of classical molecular dynamics simulations. While the well-k…