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  4. Computational Studies on Functionalized ZnO Surfaces and Nanostructures
 
Zitierlink URN
https://nbn-resolving.de/urn:nbn:de:gbv:46-00101981-17

Computational Studies on Functionalized ZnO Surfaces and Nanostructures

Veröffentlichungsdatum
2011-04-11
Autoren
Moreira, Ney Henrique  
Betreuer
Frauenheim, Thomas  
Gutachter
Mädler, Lutz  
Zusammenfassung
In this work, we have used computer simulations to investigate the effect of organic functionalization on ZnO surfaces and nanostructures. Density Functional Theory has been employed to study the interactions of ZnO surfaces with different organic groups, identifying stabilization mechanisms involved in each case and the most promising anchoring groups for ZnO functionalization. Additionally, a semi-empirical model for ZnO large scale simulations has been developed and validated by comparison against DFT calculations. The was successful in simulating Zn-containing bulk solids and molecular complexes, ZnO surfaces and nanostructures, and the adsorption of organic acids on (1010)-ZnO surfaces. We have also employed this model to characterize native defects in ZnO nanowires. Finally, we have demonstrated that the interaction of surface oxygen vacancies with organic acids may explain the suppression of photoluminescence anomalies observed for polymer coated ZnO nanowires.
Schlagwörter
ZnO

; 

Functionalization

; 

Nanostructures

; 

Surface Chemistry

; 

DFT

; 

SCC-DFTB
Institution
Universität Bremen  
Fachbereich
Fachbereich 01: Physik/Elektrotechnik (FB 01)  
Dokumenttyp
Dissertation
Zweitveröffentlichung
Nein
Sprache
Englisch
Dateien
Lade...
Vorschaubild
Name

00101981-1.pdf

Size

8.87 MB

Format

Adobe PDF

Checksum

(MD5):13f336a7f4bd05f0007e95b5731e2928

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