Disintegration Temperature

I estimated the temperature at which the slab becomes unstable by equilibrating the slab at successively higher temperatures in steps of 50 K for 20 ps using a 6×6×6 cell, and took the highest temperature at which the slab did not disintegrate as Tstable. Whether or not the slab had disintegrated, I rst at all check visually by looking at the structure of the slab throughout the trajectory and especially in the last step: if one of the atoms left its surface site, either

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by going into the gasphase or moving on top of the other surface atoms and thereby leaving a vacancy, I considered the slab as above its temperature of stability. I have not been able to link the melting temperature to other surface properties nor did I nd a relation to the parameters of the t. Since discerning the disintegration temperature visually is not very precise, I tested the disintegration temperature in large steps of 50 K and, if in doubt, always chose the lower temperature. This means that the disintegration temperatures Tstable given in this thesis are a lower limit: the surface will denitely be stable up to this temperature, but it may also still be stable for≈50K above it.

Curriculum Vitae

Name: Svenja Maria Janke Address: Valentinsbreite 13

37077 Göttingen Germany

Date of Birth: 20. November 1986 Place of Birth: Flensburg

Nationality: German

Education

1993 1997 Primary School: AFCENT International School, Brunssum, Netherlands 1997 1999 Grammar School: AFCENT International School, Brunssum, Netherlands 1999-2006 Grammar School: Abitur (A-level exams), Meldorfer Gelehrtenschule, Meldorf,

Germany

2009 Bachelor of Science, Georg-August-University, Göttingen

Title: Nickel-Azid-Komplexe mit neuen, pyrazolatbasierten Liganden und deren magnetische Eigenschaften (Nickle-azide complexes with new, pyrazole-based lig-ands and their magnetic properties)

2009 Internship at the BASF-YPC Company Limited, Nanjing, People's Republic of China, Scholarship of the Dr. Helmut-Kraft Foundation

2012 Research stay of two weeks in the research group of Geert-Jan Kroes, Leiden, Netherlands

2012 Master of Science, Georg-August-University, Göttingen

Title: Development of a Potential Energy Surface for Hydrogen Atoms on a Gold(111) Surface

2012 present Ph.D. Project at the Georg-August-University of Göttingen

Title: Theoretical Description of Hydrogen Atom Scattering o Noble Metals

List of Publications

Oliver Bünermann, Hongyan Jiang, Yvonne Dorenkamp, Alexander Kandratsenka, Svenja M. Janke, Daniel J. Auerbach and Alec M. Wodtke, Electron-hole pair excitation deter-mines the mechanism of hydrogen atom adsorption, Science 2015, 350, 1346 1349.

S. M. Janke, Daniel J. Auerbach, Alec M. Wodtke and Alexander Kandratsenka, An Accu-rate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption, Journal of Chemical Physics 2015, 143 (12), 124708.

S. M. Janke, Michele Pavanello, Geert-Jan Kroes, Daniel Auerbach, Alec M. Wodtke and Alexander Kandratsenka, Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface, Z. Phys. Chem. 2013, 227, 1467 1490.

Oral Presentations and Posters at Conferences and Workshops

18.22.03.2012 VIIIth Prague Workshop on Photoinduced Molecular Processes, Prague, Czech Republic

Oral Presentation: Constructing the Potential Energy Surface for Hydrogen In-teracting with Au(111)

09.11.06.2012: Dynamics and Reactions of Hydrogen Atoms with Au and Ag-Surfaces: A Theo-retical and Experimental Fundamental Research Cooperation (DRAGS), Banyuls-sur-Mer, France

Oral Presentation: A New Potential Energy Surface for H on Au(111) 26.30.11.2012: Dynamical Phenomena at Surfaces, Leiden, Netherlands

Poster: H at Au(111): A PES and Adiabatic MD Simulations

10.15.03.2013: Winter School on Chemical Reaction Dynamics at Surfaces, Schloss Ringberg, Tegernsee, Germany

Poster: H at Au(111): MD Simulations with a PES 24.26.05.2013 DRAGS 2013, Hann. Münden, Germany

Oral Presentation: H at Au(111): A PES and Adiabatic MD Simulations

21.26.07.2013 International Summer School on Basic Concepts and First Principles Compu-tations for Surface Science: Applications in Chemical Energy Conversion and Storage, Norderney, Germany

Poster: H at Au(111): A DFT-based PES and Adiabatic MD Simulations 1016.08.2013 Gordon Research Seminar and Conference `Dynamics at Surfaces', Newport, RI,

USA

Poster: H at Au(111): An Eective Medium Theory Full-dimensional PES 30.04.2014: Campus Seminar of the Max-Planck-Institute for Biophysical Chemistry

Oral Presentation: H at Au(111): A Potential Energy Surface

18.21.05.2014 Symposium on Dynamics at Surfaces, Schloss Ringberg, Tegernsee, Germany Oral Presentation: H at Au(111): A Potential Energy Surface

29.-31.10.2014 Dynamical Phenomena at Surfaces, Madrid, Spain

Poster: An Accurate and Full-Dimensional Potential Energy Surface for H/Au(111) 14.16.05.2015 114th General Assembly of the German Bunsen Society for Physical Chemistry

(Bunsentagung), Bochum, Germany

Poster: Constructing an Accurate and Full-dimensional Potential Energy Surface for H/Au(111)

20.23.05.2015 Symposium on Dynamics at Surfaces, Schloss Ringberg, Tegernsee, Germany Oral Presentation: An Accurate Full-Dimensional Potential Energy Surface for H at Au(111)

17.19.06.2015 DRAGS 2015, Cahors, France

Oral Presentation: H at Metal(111): Potential Energy Surfaces

08.14.08.2015 Gordon Research Seminar and Conference `Dynamics at Surfaces', Newport, RI, USA

Poster: H at Au(111) and Pd(111): Accurate Full-dimensional Potential Energy Surfaces

23.28.08.2015 SUNCAT Summer Institute 2015 on Heterogeneous Catalysis for Energy and Society, Stanford, CA, USA

Poster: H at Au(111) and Pd(111): Accurate Full-dimensional Potential Energy Surfaces

01.04.11.2015 International Bunsen Discussion Meeting: Nonadiabatic Eects in Chemical Ki-netics, Dynamics, and Spectroscopy, Göttingen, Germany

Oral Presentation: H Atom Scattering from Au(111): The Importance of Nona-diabatic Eects

10.12.2015 Extended evaluation of the MPI for Biophysical Chemistry 2015 by the Scientic Advisory Board

Poster: H at Au(111): Accurate Full-dimensional Potential Energy Surface 19.04.2016 Progress Reports, Institute for Physical Chemistry (IPC) Seminar, Göttingen,

Germany

Talk: Molecular Dynamics Simulations on a Full-Dimensional Potential En-ergy Surface for H scattering o Au(111) Poster: H at Au(111): Accurate Full-dimensional Potential Energy Surface

05.07.05.2016 115th General Assembly of the German Bunsen Society for Physical Chemistry (Bunsentagung), Rostock, Germany

Poster: H at Au(111): Accurate Full-dimensional Potential Energy Surface 1821.05.2016 Symposium on Dynamics at Surfaces, Schloss Ringberg, Tegernsee, Germany

Poster: H at Au(111): Accurate Full-dimensional Potential Energy Surface

Achievements

Poster Award: Bunsentagung 2015

Poster Award: Gordon Research Conference `Dynamics at Surface', 2015