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20172021
most citedAtomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements

106 citations

6 papers

cond-mat.mes-hall2021★ 8 cited

Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference

O. Sengul, J. Völkle, A. Valli +1

Graphene-based sensors are exceptionally sensitive with high carrier mobility and low intrinsic noise, and have been intensively investigated in the past decade. The detection of i…

cond-mat.mtrl-sci2018★ 68 cited

Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - Modelling with DFT+U method and dispersion correction

A. Jovanović, A. S. Dobrota, L. D. Rafailović +4

New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very hig…

cond-mat.mtrl-sci2018★ 4 cited

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study

Aleksandar Jovanović, Milena Petković, Igor A. Pašti +2

Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for…

cond-mat.mtrl-sci2017★ 106 cited

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements

Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivit…

cond-mat.mtrl-sci2017★ 84 cited

Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for t…

cond-mat.mtrl-sci2017★ 42 cited

Free-running Sn precipitates: an efficient phase separation mechanism for metastable GeSn epilayers

Heiko Groiss, Martin Glaser, Magdalena Schatzl +5

We report on the temperature stability of pseudomorphic GeSn films grown by molecular beam epitaxy on Ge(001) substrates. Both the growth temperature-dependence and the influence o…