C
Christian Hettich
Researcher at University of Bremen
Publications - 3
Citations - 123
Christian Hettich is an academic researcher from University of Bremen. The author has contributed to research in topics: Graphene nanoribbons & Charge density. The author has an hindex of 3, co-authored 3 publications receiving 102 citations.
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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
Arnaud Fihey,Christian Hettich,Jeremy Touzeau,François Maurel,Aurélie Perrier,Christof Köhler,Bálint Aradi,Thomas Frauenheim +7 more
TL;DR: The geometrical, energetic, and electronic parameters obtained at the SCC‐DFTB level for the small Au3SCH3 gold–thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters.
Journal ArticleDOI
Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations
Hai-Bei Li,Hai-Bei Li,Alister J. Page,Christian Hettich,Bálint Aradi,Christof Köhler,Thomas Frauenheim,Stephan Irle,Keiji Morokuma +8 more
TL;DR: In this article, the authors demonstrate at the atomic level how graphene forms on copper surfaces, showing that surface Cu atoms have remarkably high mobilities on the Cu(111) surface, both before and after graphene nucleation, and propose this mechanism to be the basis of copper's ability to form high quality, large-domain graphene flakes.
Journal ArticleDOI
Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures
Dennis Franke,Christian Hettich,Thomas Köhler,Marcus Turowski,Henrik Ehlers,Detlev Ristau,Thomas Frauenheim +6 more
TL;DR: In this article, the parametrization procedure of a self-consistent charge density functional based tight-binding scheme (SCC-DFTB) for hafnium oxide and the structural as well as the electronic results of the simulations of amorphous hafO oxide were presented.