Photoabsorption spectra of small fullerenes and Si-heterofullerenes
Related Experiment Video
Updated: Jul 5, 2026

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
Laura Koponen1, Martti J Puska, Risto M Nieminen
1Department of Engineering Physics, Helsinki University of Technology, Finland. lak@fyslab.hut.fi
Abstract:
We study the spectral properties of two kinds of derivatives of the carbon fullerene C(60), small fullerenes and Si-heterofullerenes, by ab initio calculations. The principal method of study is the time-dependent density-functional theory in its full time-propagation form. C(20), C(28), C(32), C(36), and C(50), the most stable small fullerenes in the range of C(20)-C(50), are found to have characteristic features in their optical absorption spectra, originating from the geometry of the molecules in question. The comparison of measured and calculated absorption spectra is found to be a useful tool in differentiating between different, almost isoenergetic ground state structure candidates of small fullerenes. Substitutionally doped fullerenes are of interest due to their enhanced chemical reactivity. It is suggested that the doping degree can be obtained by studying the absorption spectra. For example, it is observed that the spectra gradually change when doping C(60) up to C(48)Si(12) so that absorption in the visible and near infrared regions increases.
More Related Videos
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
09:45Photodynamic Therapy with Blended Conducting Polymer/Fullerene Nanoparticle Photosensitizers
Published on: October 28, 2015
Related Concept Videos
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in the...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group with both...
IR Absorption Frequency: Hybridization
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that stretch at a...
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
UV–Vis Spectroscopy: Woodward–Fieser Rules
Mass Spectrometry: Cycloalkane Fragmentation
For example, cyclohexane molecular ions have a mass-to-charge ratio (m/z) of 84, which tends to produce a stronger signal than linear alkanes like hexane. This stability comes from...