Abstract
We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag-2, or Ag-3 atomic clusters and poly(methacrylic acid) using the time-dependent density-functional theory. The polymer is found to have an extensive structural-dependency on the spectral patterns of the hybrid systems relative to the bare clusters. The absorption spectrum can be "tuned" to the visible range for hybrid systems with an odd number of electrons per silver cluster, whereas for hybrid systems comprising an even number of electrons per silver cluster, the leading absorption edge can be shifted up to similar to 4.5 eV. The results give theoretical support to the experimental observations on the absorption in the visible range in metal cluster-polymer hybrid structures. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3425623]
| Original language | English |
|---|---|
| Article number | 214301 |
| Pages (from-to) | 1-8 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 132 |
| Issue number | 21 |
| DOIs | |
| Publication status | Published - 7 Jun 2010 |
Keywords
- ab initio calculations
- atomic clusters
- density functional theory
- light absorption
- metal clusters
- polymerisation
- silver
- silver compounds
- visible spectra
- DENSITY-FUNCTIONAL THEORY
- RARE-GAS MATRICES
- AB-INITIO
- NANOCLUSTERS
- NANOPARTICLES
- FLUORESCENCE
- SPECTRA
- TIME
- APPROXIMATION