Abstract
Azobenzene self-assembled monolayers (SAMs) are examples of optomechanical nanostructures capable of producing mechanical work through the well-known azobenzene photoisomerization process. Experimental studies have provided information on their structural properties, but an atomistic description of the SAMs in both the cis and trans forms is still lacking. In this work, a computational investigation of the SAM structures is conducted by classical molecular dynamics with a dedicated force. Experimental data on the SAM unit cell is used to set up SAM models of different molecular densities. The optimal structures are identified through the comparison with structural data from X-ray photoelectron and near-edge X-ray absorption fine structure spectroscopies. The resulting SAM atomistic models are validated by comparing simulated and experimental scanning tunneling microscopy images.
| Original language | English |
|---|---|
| Pages (from-to) | 10505-10512 |
| Number of pages | 8 |
| Journal | Langmuir |
| Volume | 29 |
| Issue number | 33 |
| DOIs | |
| Publication status | Published - 20 Aug 2013 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Surfaces and Interfaces
- Spectroscopy
- Electrochemistry
Cite this
Structural properties of azobenzene self-assembled monolayers by atomistic simulations. / Pipolo, Silvio; Benassi, Enrico; Corni, Stefano.
In: Langmuir, Vol. 29, No. 33, 20.08.2013, p. 10505-10512.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural properties of azobenzene self-assembled monolayers by atomistic simulations
AU - Pipolo, Silvio
AU - Benassi, Enrico
AU - Corni, Stefano
PY - 2013/8/20
Y1 - 2013/8/20
N2 - Azobenzene self-assembled monolayers (SAMs) are examples of optomechanical nanostructures capable of producing mechanical work through the well-known azobenzene photoisomerization process. Experimental studies have provided information on their structural properties, but an atomistic description of the SAMs in both the cis and trans forms is still lacking. In this work, a computational investigation of the SAM structures is conducted by classical molecular dynamics with a dedicated force. Experimental data on the SAM unit cell is used to set up SAM models of different molecular densities. The optimal structures are identified through the comparison with structural data from X-ray photoelectron and near-edge X-ray absorption fine structure spectroscopies. The resulting SAM atomistic models are validated by comparing simulated and experimental scanning tunneling microscopy images.
AB - Azobenzene self-assembled monolayers (SAMs) are examples of optomechanical nanostructures capable of producing mechanical work through the well-known azobenzene photoisomerization process. Experimental studies have provided information on their structural properties, but an atomistic description of the SAMs in both the cis and trans forms is still lacking. In this work, a computational investigation of the SAM structures is conducted by classical molecular dynamics with a dedicated force. Experimental data on the SAM unit cell is used to set up SAM models of different molecular densities. The optimal structures are identified through the comparison with structural data from X-ray photoelectron and near-edge X-ray absorption fine structure spectroscopies. The resulting SAM atomistic models are validated by comparing simulated and experimental scanning tunneling microscopy images.
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UR - http://www.scopus.com/inward/citedby.url?scp=84882637769&partnerID=8YFLogxK
U2 - 10.1021/la401645k
DO - 10.1021/la401645k
M3 - Article
AN - SCOPUS:84882637769
VL - 29
SP - 10505
EP - 10512
JO - Langmuir
JF - Langmuir
SN - 0743-7463
IS - 33
ER -