Transfer of signatures from the vibrational spectrum of benzene to a silicon complex Academic Article uri icon


  • Detection of single molecules with present experimental techniques requires the enhancement of spectral intensities by several orders of magnitude. This is an ambitious goal for analytical techniques of sensors for chemical and biological agents. We have shown using first-principles techniques that the bonding of a benzene molecule to a silicon nanocluster yields at least one of the frontier molecular orbitals delocalized into the entire complex, strongly affecting its vibrational spectrum. This provides a means to detect the presence of the small molecule in the large complex, which can have several orders of magnitude larger cross section to standard chemical radiation techniques than the much smaller single molecule. Thus the transfer of the characteristics of the molecule into the cluster, through molecular orbital mixing, increases tremendously the possibilities of detection of the single molecule as the larger cluster is much more easily detectable and can have its size and gap tailored for the measurement. 2007 The American Physical Society.

published proceedings


author list (cited authors)

  • Seminario, J. M., & Herrera, C.

citation count

  • 1

complete list of authors

  • Seminario, Jorge M||Herrera, Carolina

publication date

  • June 2007