Quantum Chemical Study of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals
(2006) In Journal of Chemical Theory and Computation 2(2). p.441-451- Abstract
- Electronic properties of dye-sensitized semiconductor nanocrystals, consisting of
perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer
groups, have been studied theoretically using density functional theory (DFT) cluster calculations.
Approximate effective electronic coupling strengths for the heterogeneous electron-transfer
interaction have been extracted from the calculated electronic structures and are used to estimate
femtosecond electron-transfer times theoretically. Results are presented for perylenes attached
to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic
acid (Pe-CHdCH-COOH). The calculated... (More) - Electronic properties of dye-sensitized semiconductor nanocrystals, consisting of
perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer
groups, have been studied theoretically using density functional theory (DFT) cluster calculations.
Approximate effective electronic coupling strengths for the heterogeneous electron-transfer
interaction have been extracted from the calculated electronic structures and are used to estimate
femtosecond electron-transfer times theoretically. Results are presented for perylenes attached
to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic
acid (Pe-CHdCH-COOH). The calculated electron transfer times are between 5 and 10 fs
with the formic acid and the conjugated acrylic acid bridges and about 35 fs with the saturated
propionic acid bridge. The calculated electron injection times are of the same order of magnitude
as the corresponding experimental values and qualitatively follow the experimental trend with
respect to the influence of the different substitutions on the injection times. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457736
- author
- Persson, Petter LU ; Lundqvist, M. J. ; Ernstorfer, R. ; Goddard III, W. A. and Willig, Frank
- publishing date
- 2006
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Theory and Computation
- volume
- 2
- issue
- 2
- pages
- 441 - 451
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:33750188208
- ISSN
- 1549-9618
- DOI
- 10.1021/ct050141x
- language
- English
- LU publication?
- no
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 65d6c68a-5967-4df2-bedd-9b68322bb000 (old id 1457736)
- date added to LUP
- 2016-04-01 12:10:10
- date last changed
- 2022-03-21 00:28:24
@article{65d6c68a-5967-4df2-bedd-9b68322bb000,
abstract = {{Electronic properties of dye-sensitized semiconductor nanocrystals, consisting of<br/><br>
perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer<br/><br>
groups, have been studied theoretically using density functional theory (DFT) cluster calculations.<br/><br>
Approximate effective electronic coupling strengths for the heterogeneous electron-transfer<br/><br>
interaction have been extracted from the calculated electronic structures and are used to estimate<br/><br>
femtosecond electron-transfer times theoretically. Results are presented for perylenes attached<br/><br>
to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic<br/><br>
acid (Pe-CHdCH-COOH). The calculated electron transfer times are between 5 and 10 fs<br/><br>
with the formic acid and the conjugated acrylic acid bridges and about 35 fs with the saturated<br/><br>
propionic acid bridge. The calculated electron injection times are of the same order of magnitude<br/><br>
as the corresponding experimental values and qualitatively follow the experimental trend with<br/><br>
respect to the influence of the different substitutions on the injection times.}},
author = {{Persson, Petter and Lundqvist, M. J. and Ernstorfer, R. and Goddard III, W. A. and Willig, Frank}},
issn = {{1549-9618}},
language = {{eng}},
number = {{2}},
pages = {{441--451}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Chemical Theory and Computation}},
title = {{Quantum Chemical Study of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals}},
url = {{http://dx.doi.org/10.1021/ct050141x}},
doi = {{10.1021/ct050141x}},
volume = {{2}},
year = {{2006}},
}