Details
| Original language | English |
|---|---|
| Pages (from-to) | 1664-1669 |
| Number of pages | 6 |
| Journal | Surface Science |
| Volume | 600 |
| Issue number | 8 |
| Publication status | Published - 15 Apr 2006 |
Abstract
Adsorption of simple organic molecules on wide band gap insulators is a versatile tool to introduce unoccupied electronic states in the band gap at the surface. Relative energetic positions, varied also by intra-molecular interactions of functional side groups, determine the effective band gap. Specific examples used here are adsorbed molecules of benzoic acid and of its OH-substituted derivates (salicylic acid, etc.) on NaCl, KCl and on MgSO4 · H2O. These acids are mainly physisorbed on NaCl and KCl, whereas on MgSO4 · H2O chemical bond formation is found. Ab initio and semi-empirical calculations are used in order to identify mechanisms of surface-molecule as well as intra-molecular interactions.
Keywords
- 4-Hydroxy benzoic acid, Alkali halides, Benzoic acid, DFT, Salicylic acid
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
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In: Surface Science, Vol. 600, No. 8, 15.04.2006, p. 1664-1669.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Band gap engineering at surfaces of insulating films by adsorption of organic molecules
AU - Pfnür, Herbert
AU - Tegenkamp, Christoph
AU - Maslyuk, V.
AU - Bredow, Thomas
N1 - Funding information: Support by the DAAD (V.M.) and by the K&S AG is gratefully acknowledged.
PY - 2006/4/15
Y1 - 2006/4/15
N2 - Adsorption of simple organic molecules on wide band gap insulators is a versatile tool to introduce unoccupied electronic states in the band gap at the surface. Relative energetic positions, varied also by intra-molecular interactions of functional side groups, determine the effective band gap. Specific examples used here are adsorbed molecules of benzoic acid and of its OH-substituted derivates (salicylic acid, etc.) on NaCl, KCl and on MgSO4 · H2O. These acids are mainly physisorbed on NaCl and KCl, whereas on MgSO4 · H2O chemical bond formation is found. Ab initio and semi-empirical calculations are used in order to identify mechanisms of surface-molecule as well as intra-molecular interactions.
AB - Adsorption of simple organic molecules on wide band gap insulators is a versatile tool to introduce unoccupied electronic states in the band gap at the surface. Relative energetic positions, varied also by intra-molecular interactions of functional side groups, determine the effective band gap. Specific examples used here are adsorbed molecules of benzoic acid and of its OH-substituted derivates (salicylic acid, etc.) on NaCl, KCl and on MgSO4 · H2O. These acids are mainly physisorbed on NaCl and KCl, whereas on MgSO4 · H2O chemical bond formation is found. Ab initio and semi-empirical calculations are used in order to identify mechanisms of surface-molecule as well as intra-molecular interactions.
KW - 4-Hydroxy benzoic acid
KW - Alkali halides
KW - Benzoic acid
KW - DFT
KW - Salicylic acid
UR - http://www.scopus.com/inward/record.url?scp=33646057316&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2005.11.055
DO - 10.1016/j.susc.2005.11.055
M3 - Article
AN - SCOPUS:33646057316
VL - 600
SP - 1664
EP - 1669
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 8
ER -