First-principles description of the isomerization dynamics of surface-adsorbed molecular switches:
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Schlagworte: | |
| Online-Zugang: | Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20140115-1190934-0-4 Inhaltsverzeichnis |
| Beschreibung: | X, 193 S. graph. Darst. |
Internformat
MARC
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| 100 | 1 | |a Maurer, Reinhard Johann |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |c Reinhard Johann Maurer |
| 264 | 1 | |c 2014 | |
| 300 | |a X, 193 S. |b graph. Darst. | ||
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| 502 | |a München, Techn. Univ., Diss., 2014 | ||
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Datensatz im Suchindex
| _version_ | 1804151882647601152 |
|---|---|
| adam_text | CONTENTS
ABSTRACT I
KURZFASSUNG III
CONTENTS V
1 INTRODUCTION 1
1 THEORETICAL BACKGROUND 5
2 QUANTUM MANY-BODY THEORY 7
2.1 THE ELECTRONIC PROBLEM AND THE SCHRODINGER EQUATION 7
2.2 THE BORN-OPPENHEIMER APPROACH 8
2.3 WAVEFUNCTIONS, ORBITALS, AND BASIS 10
2.4 COMMON WAVE FUNCTION APPROXIMATIONS 12
3 DENSITY-FUNCTIONAL THEORY 17
3.1 THE HOHENBERG-KOHN THEOREM 17
3.2 THE KOHN-SHAM METHOD 19
3.3 APPROXIMATIONS TO THE EXCHANGE-CORRELATION FUNCTIONAL 21
3.4 THE DESCRIPTION OF VAN-DER-WAALS INTERACTIONS IN DFT 23
3.5 ELECTRONIC EXCITED STATES WITH DFT 25
3.6 TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY 28
4 SOLID STATE SYSTEMS 31
4.1 CRYSTAL LATTICES AND PERIODIC WAVE FUNCTIONS 31
4.2 PLANE WAVES AND THE PSEUDOPOTENTIAL METHOD 32
II PHOTODYNAMICS OF GAS PHASE AZOBENZENE 35
5 180 YEARS OF AZOBENZENE RESEARCH - A LITERATURE OVERVIEW 37
6 ASCF-DFT AND GAS PHASE AZOBENZENE 41
6.1 INTRODUCTION 41
6.2 COMPUTATIONAL DETAILS 42
6.3 GROUND AND EXCITED STATE PES TOPOLOGY 43
6.4 EXCITATION ENERGIES OF E-/Z-AZOBENZENE 47
6.5 TD-DFT AND THE INVERSION PATH BARRIER - THE BENEFITS OF ASCF-DFT 50
6.6 CONCLUSION AND OUTLOOK TO SURFACE-MOUNTED AZOBENZENE 53
V
HTTP://D-NB.INFO/1048644057
CONTENTS
III STRUCTURE AND REACTIVITY OF ADSORBED AZOBENZENE 55
7 SURFACE ADSORBED MOLECULAR SWITCHES - A LITERATURE OVERVIEW 57
8 AZOBENZENE ON AG(LLL) AND AU(LLL): STRUCTURE AND ENERGETICS 63
8.1 INTRODUCTION AND MODELLING APPROACH 63
8.2 AZOBENZENE ON AG(LLL) AND AU(LLL) 66
8.3 TBA ON AG(LLL) AND AU(LLL) 69
8.4 CONCLUSION TO CHAPTER 8 72
9 THEORY AND EXPERIMENT ON THE TEST STAND: AZOBENZENE ON AG(LLL) 73
9.1 INTRODUCTION 73
9.2 SUMMARY ON NORMAL INCIDENCE X-RAY STANDING WAVE RESULTS 74
9.3 COMPUTATIONAL DETAILS 75
9.4 COVERAGE DEPENDENCE OF THE ADSORPTION GEOMETRY 79
9.5 FINITE TEMPERATURE EFFECTS ON THE ADSORPTION GEOMETRY 81
9.6 CONCLUSIONS TO CHAPTER 9 82
10 BISTABILITY LOSS - AZOBENZENE (NON-) SWITCHING ON COINAGE METALS 83
10.1 INTRODUCTION AND COMPUTATIONAL DETAILS 83
10.2 GROUNDSTATE BARRIERS OF AB ON AG(LLL) AND AU(LLL) 84
10.3 THE EFFECT OF SPACER GROUPS ON THE BARRIER - TBA ON AG(LLL) AND
AU(LLL) ... 89
10.4 BISTABILITY LOSS - IMPLICATIONS TO ADSORBATE SWITCHING ABILITY AND
MOLECULAR DESIGN 91
10.5 CONCLUSIONS TO CHAPTER 10 93
IV PHOTODYNAMICS OF ADSORBED AZOBENZENE 95
11 EXCITED STATES OF METAL ADSORBED MOLECULES: LEA-SCF-DFT 97
11.1 THE NEED FOR AN EFFICIENT EXCITED STATE APPROACH 97
11.2 LEASCF - BASIC IDEAS 99
11.3 LEASCF - USAGE, IMPLEMENTATION, AND BEYOND 104
11.4 PUTTING THE METHOD TO USE 105
11.5 CONCLUSIONS TO CHAPTER 11 AND OUTLOOK 108
12 ELECTRONIC EXCITED STATES OF AZOBENZENE ON AG(LLL) AND AU(LLL) 111
12.1 WHAT CAN WE LEARN FROM STATIC EXCITED STATE POTENTIAL ENERGY
SURFACES? . . . ILL
12.2 INTRAMOLECULAR EXCITED STATES 113
12.3 SUBSTRATE-MEDIATED EXCITED STATES 116
12.4 CONCLUSIONS TO CHAPTER 12 121
13 OUTLOOK ON EXPLICIT EXCITED STATE DYNAMICS SIMULATIONS 125
13.1 REQUIREMENTS TO DYNAMICS SIMULATIONS 125
13.2 A MINIMAL MODEL SYSTEM TO AZOBENZENE MOLECULAR SWITCHING 126
13.3 POSSIBLE APPROACHES TOWARDS NON-ADIABATIC DYNAMICS ON METAL
SURFACES .... 129
13.4 NON-ADIABATIC COUPLING MODELS 131
13.5 PUTTING IT ALL TOGETHER - WHAT ANSWERS CAN WE EXPECT? 134
14 CONCLUSIONS 137
VI
CONTENTS
APPENDICES 141
A SOFTWARE USED IN THIS WORK 143
A.L THE TURBOMOLE AND GAMESS PACKAGES 143
A.2 THE FHI-AIMS PACKAGE 143
A.3 THE CASTEP PACKAGE 144
A.4 THE ASE PACKAGE 146
A.5 OTHER SOFTWARE USED IN THIS THESIS 147
B NON-ADIABATIC COUPLING ELEMENTS FOR A TWO-STATE MODEL 149
C LEASCF - CONTRIBUTIONS TO ENERGY DERIVATIVES 151
D DFT+U(MO): SELF-INTERACTION CORRECTION TO ADSORBATE STATES 155
LIST OF PUBLICATIONS 161
LIST OF FIGURES 163
LIST OF TABLES 165
BIBLIOGRAPHY 167
ACKNOWLEDGEMENTS 193
VII
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| spelling | Maurer, Reinhard Johann Verfasser aut First-principles description of the isomerization dynamics of surface-adsorbed molecular switches Reinhard Johann Maurer 2014 X, 193 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 2014 Mit einer Zssfassung in dt. Sprache (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:91-diss-20140115-1190934-0-4 http://mediatum.ub.tum.de/node?id=1190934 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20140115-1190934-0-4 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027093812&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Maurer, Reinhard Johann First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |
| subject_GND | (DE-588)4113937-9 |
| title | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |
| title_auth | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |
| title_exact_search | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |
| title_full | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches Reinhard Johann Maurer |
| title_fullStr | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches Reinhard Johann Maurer |
| title_full_unstemmed | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches Reinhard Johann Maurer |
| title_short | First-principles description of the isomerization dynamics of surface-adsorbed molecular switches |
| title_sort | first principles description of the isomerization dynamics of surface adsorbed molecular switches |
| topic_facet | Hochschulschrift |
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