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Selective response of mesoporous silicon to adsorbants with nitro groups
John A McLeod1, Ernst Z Kurmaev, Peter V Sushko
1Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan S7N 5E2, Canada. john.mcleod@usask.ca
Chemistry (Weinheim an Der Bergstrasse, Germany)
|February 1, 2012
Summary
Mesoporous silicon
Area of Science:
- Materials Science
- Surface Chemistry
- Nanotechnology
Background:
- Mesoporous silicon (MP-Si) is a versatile nanomaterial with tunable electronic properties.
- Detection of explosive molecules is critical for security applications.
Purpose of the Study:
- To investigate the compound-selective electronic response of mesoporous silicon to nitro-based molecules.
- To explore the potential of MP-Si as a sensor for explosive detection.
Main Methods:
- Soft X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) were used to probe molecular adsorption.
- Ab initio molecular dynamics calculations were performed on model compounds.
Main Results:
- Adsorption of nitro-based explosives (trinitrotoluene, cyclotrimethylenetrinitramine) and nitrotoluene on MP-Si.
- Formation of Si-O and Si-N bonds upon adsorption, evidenced by shifts in Si L(2,3) XES.
- Changes in the electronic band gap of MP-Si correlated with the adsorbate.
- Calculations suggest spontaneous breaking of nitro groups upon contact with surface Si atoms.
Conclusions:
- The electronic structure of mesoporous silicon is modified selectively by different nitro-based molecules.
- This selective electronic change offers a promising pathway for detecting trace amounts of airborne explosives.
