Theory and simulation of electron transfer processes at molecule-metal interfaces: = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen
Gespeichert in:
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
Erlangen ; Nürnberg
Friedrich-Alexander-Universität Erlangen-Nürnberg
2019
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis Inhaltsverzeichnis |
| Beschreibung: | ix, 145 Seiten Illustrationen, Diagramme 21 cm |
Internformat
MARC
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| 100 | 1 | |a Prucker, Veronika |4 aut | |
| 245 | 1 | 0 | |a Theory and simulation of electron transfer processes at molecule-metal interfaces |b = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |c vorgelegt von Veronika Elisabeth Prucker |
| 246 | 1 | 3 | |a Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| 246 | 1 | 1 | |a Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| 264 | 1 | |a Erlangen ; Nürnberg |b Friedrich-Alexander-Universität Erlangen-Nürnberg |c 2019 | |
| 300 | |a ix, 145 Seiten |b Illustrationen, Diagramme |c 21 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 502 | |b Dissertation |c Friedrich-Alexander-Universität Erlangen-Nürnberg |d 2019 | ||
| 650 | 0 | 7 | |a Elektronentransfer |0 (DE-588)4151907-3 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Molekül |0 (DE-588)4039972-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Metalloberfläche |0 (DE-588)4169612-8 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
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| 689 | 0 | 2 | |a Metalloberfläche |0 (DE-588)4169612-8 |D s |
| 689 | 0 | 3 | |a Molekül |0 (DE-588)4039972-2 |D s |
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| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031306159&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-031306159 | ||
Datensatz im Suchindex
| _version_ | 1804180104303083520 |
|---|---|
| adam_text | I
INTRODUCTION
1
2
THEORY
AND
METHODOLOGY
7
2.1
ELECTRON
TRANSFER
REGIMES
AND
RATE
THEORIES
..............................................
8
2.2
SURVEY
OF
THEORETICAL
STUDIES
OF
PHOTOINDUCED
HETEROGENEOUS
ELECTRON
TRANSFER
AT
MOLECULE-METAL
INTERFACES
.............................................................
15
2.3
WAVEFUNCTION
APPROACH
TO
HETEROGENEOUS
ELECTRON
TRANSFER
.....................
17
2.3.1
NEWNS-ANDERSON
HAMILTONIAN
............................................................
18
2.3.2
DYNAMICS
OF
HETEROGENEOUS
ELECTRON
TRANSFER
...................................
19
2.3.3
PARAMETRIZATION
VIA
BLOCK-DIAGONALIZATION
.......................................
26
2.3.4
ABSORBING
BOUNDARY
CONDITIONS
.........................................................
30
2.4
SINGLE-PARTICLE
DENSITY
MATRIX
APPROACH
TO
HETEROGENEOUS
ELECTRON
TRANSFER
33
2.4.1
DEFINITION
AND
PROPERTIES
OF
THE
SINGLE-PARTICLE
DENSITY
MATRIX
...
34
2.4.2
NEWNS-ANDERSON
HAMILTONIAN
IN
SECOND
QUANTIZATION
.....................
35
2.4.3
DYNAMICS
OF
HETEROGENEOUS
ELECTRON
TRANSFER
.................................
36
2.4.4
ABSORBING
BOUNDARY
CONDITIONS
.........................................................
38
2.5
INTRODUCTION
TO
DENSITY
FUNCTIONAL
THEORY
...................................................
40
2.5.1
MANY-BODY
COULOMB
HAMILTONIAN
...................................................
41
2.5.2
BORN-OPPENHEIMER
APPROXIMATION
...................................................
41
2.5.3
HOHENBERG-KOHN
THEOREM
AND
VARIATIONAL
PRINCIPLE
.....................
42
2.5.4
CONSTRAINED-SEARCH
FORMULATION
.........................................................
43
2.5.5
KOHN-SHAM
ANSATZ
..............................................................................
43
2.6
WANNIER
FUNCTIONS
...........................................................................................
46
2.6.1
DEFINITION
AND
PROPERTIES
......................................................................
46
2.6.2
GAUGE
FREEDOM
.....................................................................................
49
.6.3
WANNIER
FUNCTIONS
VIA
PROJECTION
........................................................
50
2.6.4
MAXIMALLY
LOCALIZED
WANNIER
FUNCTIONS
...........................................
50
2.6.5
ENTANGLED
BANDS
..................................................................................
53
2.6.6
LOCALIZATION
OF
WANNIER
FUNCTIONS
.......................................................
56
2.6.7
WANNIER
INTERPOLATION
OF
BAND
STRUCTURE
...........................................
57
2.7
SUMMARY
...........................................................................................................
58
3
NITRILE-SUBSTITUTED
ALKANETHIOLATE
SELF-ASSEMBLED
MONOLAYERS
AT
THE
AU(LLL)
SURFACE
59
3.1
CHARACTERIZATION
OF
SYSTEMS
............................................................................
61
3.1.1
GEOMETRICAL
AND
ELECTRONIC
STRUCTURE
.................................................
61
3.1.2
DONOR
STATES
AND
ENERGY
LEVELS
............. .............................................
63
3.1.3
DONOR-ACCEPTOR
COUPLINGS
AND
ENERGY-DEPENDENT
DECAY
WIDTH
.
.
66
3.2
DYNAMICAL
SIMULATION
OF
HETEROGENEOUS
ELECTRON
TRANSFER
........................
68
3.2.1
WAVEFUNCTION
APPROACH
......................................................................
69
3.2.2
SINGLE-PARTICLE
DENSITY
MATRIX
APPROACH
(SUBSTRATE
STATES)
....
71
3.3
CONCLUSIONS
.......................................................................................................
73
4
NITRILE-SUBSTITUTED
(POLY)
(P-PHENYLENE)THIOLATE
SELF-ASSEMBLED
MONO-
LAYERS
AT
THE
AU(LLL)
SURFACE
75
4.1
CHARACTERIZATION
OF
SYSTEMS
............................................................................
76
4.1.1
GEOMETRICAL
AND
ELECTRONIC
STRUCTURE
.................................................
77
4.1.2
DONOR
STATES
AND
DONOR-ACCEPTOR
COUPLINGS
....................................
79
4.1.3
ENERGY
LEVELS
........................................................................................
82
4.2
DYNAMICAL
SIMULATION
OF
HETEROGENEOUS
ELECTRON
TRANSFER
........................
84
4.2.1
WAVEFUNCTION
APPROACH
......................................................................
84
4.2.2
SINGLE-PARTICLE
DENSITY
MATRIX
APPROACH
(SUBSTRATE
STATES)
....
89
4.2.3
SINGLE-PARTICLE
DENSITY
MATRIX
APPROACH
(MOLECULAR
AND
SUBSTRATE
STATES)
....................................................................................................
91
4.3
CONCLUSIONS
.......................................................................................................
94
5
WANNIER
FUNCTIONS
FOR
HETEROGENEOUS
ELECTRON
TRANSFER
97
5.1
SHORT
OVERVIEW
OF
WANNIER90
.........................................................................
98
5.2
WANNIER
FUNCTIONS
FOR
BULK
AU
......................................................................
99
5.3
WANNIER
FUNCTIONS
FOR
THE
AU(LLL)
SURFACE
.......................................................
109
5.4
WANNIER
FUNCTIONS
FOR
3-MERCAPTOPROPANENITRILE
..............................................
113
5.5
WANNIER
FUNCTIONS
FOR
A
NITRILE-SUBSTITUTED
ALKANETHIOLATE
SELF-ASSEMBLED
MONOLAYER
AT
THE
AU(LLL)
SURFACE
.....................................................................
118
5.5.1
CHARACTERIZATION
OF
WANNIER
FUNCTIONS
.................................................
118
5.5.2
DONOR
STATES,
ENERGY
LEVELS
AND
DONOR-ACCEPTOR
COUPLINGS
....
121
5.5.3
DYNAMICAL
SIMULATION
OF
HETEROGENEOUS
ELECTRON
TRANSFER
..............
125
5.6
CONCLUSIONS
.........................................................................................................
128
6
SUMMARY
AND
OUTLOOK
131
BIBLIOGRAPHY
135
|
| any_adam_object | 1 |
| author | Prucker, Veronika |
| author_facet | Prucker, Veronika |
| author_role | aut |
| author_sort | Prucker, Veronika |
| author_variant | v p vp |
| building | Verbundindex |
| bvnumber | BV045923715 |
| ctrlnum | (OCoLC)1104881621 (DE-599)DNB1186656239 |
| discipline | Chemie / Pharmazie Physik |
| format | Thesis Book |
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| indexdate | 2024-07-10T08:30:27Z |
| institution | BVB |
| language | English |
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| physical | ix, 145 Seiten Illustrationen, Diagramme 21 cm |
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| spelling | Prucker, Veronika aut Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen vorgelegt von Veronika Elisabeth Prucker Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen Erlangen ; Nürnberg Friedrich-Alexander-Universität Erlangen-Nürnberg 2019 ix, 145 Seiten Illustrationen, Diagramme 21 cm txt rdacontent n rdamedia nc rdacarrier Dissertation Friedrich-Alexander-Universität Erlangen-Nürnberg 2019 Elektronentransfer (DE-588)4151907-3 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Metalloberfläche (DE-588)4169612-8 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Elektronentransfer (DE-588)4151907-3 s Ab-initio-Rechnung (DE-588)4141062-2 s Metalloberfläche (DE-588)4169612-8 s Molekül (DE-588)4039972-2 s DE-604 B:DE-101 application/pdf http://d-nb.info/1186656239/04 Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031306159&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Prucker, Veronika Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen Elektronentransfer (DE-588)4151907-3 gnd Molekül (DE-588)4039972-2 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Metalloberfläche (DE-588)4169612-8 gnd |
| subject_GND | (DE-588)4151907-3 (DE-588)4039972-2 (DE-588)4141062-2 (DE-588)4169612-8 (DE-588)4113937-9 |
| title | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| title_alt | Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| title_auth | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| title_exact_search | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| title_full | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen vorgelegt von Veronika Elisabeth Prucker |
| title_fullStr | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen vorgelegt von Veronika Elisabeth Prucker |
| title_full_unstemmed | Theory and simulation of electron transfer processes at molecule-metal interfaces = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen vorgelegt von Veronika Elisabeth Prucker |
| title_short | Theory and simulation of electron transfer processes at molecule-metal interfaces |
| title_sort | theory and simulation of electron transfer processes at molecule metal interfaces theorie und simulation von elektronentransferprozessen an molekul metall grenzflachen |
| title_sub | = Theorie und Simulation von Elektronentransferprozessen an Molekül-Metall-Grenzflächen |
| topic | Elektronentransfer (DE-588)4151907-3 gnd Molekül (DE-588)4039972-2 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Metalloberfläche (DE-588)4169612-8 gnd |
| topic_facet | Elektronentransfer Molekül Ab-initio-Rechnung Metalloberfläche Hochschulschrift |
| url | http://d-nb.info/1186656239/04 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031306159&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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