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pro vyhledávání: '"Andreas Jeindl"'
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion, and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to understanding organic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f318e8c8d532e39630957d42bc72484d
http://arxiv.org/abs/2005.01836
http://arxiv.org/abs/2005.01836
Publikováno v:
Physical Review Materials. 2
The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work, we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs and defe
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit cells. Deter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20f82760ee75e5bcea8456ec0f66768f