A molecule wired: Electrostatic investigation
(2005) In Chemical Physics Letters 405(1-3). p.118-122- Abstract
- We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/141618
- author
- Hansen, Thorsten ; Pedersen, Thomas LU and Mikkelsen, Kurt V
- organization
- publishing date
- 2005
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 405
- issue
- 1-3
- pages
- 118 - 122
- publisher
- Elsevier
- external identifiers
-
- wos:000228078700022
- scopus:16244385677
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2005.01.104
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- ee8d48b5-6e3c-47ac-85d2-14d0b5199876 (old id 141618)
- date added to LUP
- 2016-04-01 17:03:31
- date last changed
- 2023-01-05 04:49:18
@article{ee8d48b5-6e3c-47ac-85d2-14d0b5199876, abstract = {{We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.}}, author = {{Hansen, Thorsten and Pedersen, Thomas and Mikkelsen, Kurt V}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{118--122}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{A molecule wired: Electrostatic investigation}}, url = {{http://dx.doi.org/10.1016/j.cplett.2005.01.104}}, doi = {{10.1016/j.cplett.2005.01.104}}, volume = {{405}}, year = {{2005}}, }