Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

Autor: Yu Li Huang, Elisabeth Wruss, David A. Egger, Satoshi Kera, Nobuo Ueno, Wissam A. Saidi, Tomas Bucko, Andrew T.S. Wee, Egbert Zojer

Publikováno v: Molecules, Vol 19, Iss 3, Pp 2969-2992 (2014)

Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which w

Externí odkaz: https://doaj.org/article/708f019b713b43e98f3c58ad7c9fa745

Numerical Quality Control for DFT-based Materials Databases

Autor: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

Publikováno v: npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only re

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076

Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals

Autor: Egbert Zojer, Elisabeth Wruss, Oliver T. Hofmann

When modeling inorganic/organic interfaces with density functional theory (DFT), the outcome often depends on the chosen functional. Hybrid functionals, which employ a fraction of Hartree–Fock exchange α, tend to give better results than the more

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09d61ef5fe63bffdb493fd14f2924d5e
http://openlib.tugraz.at/5fa0536e0d5ae

Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111)

Autor: Elisabeth Wruss, Elisabeth Verwüster, Oliver T. Hofmann, Egbert Zojer

Publikováno v: The Journal of Chemical Physics. 147:024706

In this contribution, we use dispersion-corrected density functional theory to study inter- and intramolecular interactions in a prototypical self-assembled monolayer (SAM) consisting of biphenylthiolates bonded to Au(111) via thiolate groups. The go

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d444da0c7639d5208fd7d64ee040eb2
https://doi.org/10.1063/1.4991344