Open AccessThe influence of a single thiol group on the electronic and optical properties of the smallest diamondoid adamantane
Author(s) -
Lasse Landt,
Matthias Staiger,
David Wolter,
K. Klünder,
P. Zimmermann,
Trevor M. Willey,
T. van Buuren,
Daniel E. Brehmer,
Peter R. Schreiner,
Boryslav A. Tkachenko,
Andrey A. Fokin,
T. Möller,
Christoph Bostedt
Publication year - 2010
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3280388
Subject(s) - diamondoid , adamantane , delocalized electron , chemical physics , semiconductor , materials science , nanotechnology , chemistry , density functional theory , luminescence , crystallography , computational chemistry , optoelectronics , molecule , organic chemistry
At the nanoscale, the surface becomes pivotal for the properties of semiconductors due to an increased surface-to-bulk ratio. Surface functionalization is a means to include semiconductor nanocrystals into devices. In this comprehensive experimental study we determine in detail the effect of a single thiol functional group on the electronic and optical properties of the hydrogen-passivated nanodiamond adamantane. We find that the optical properties of the diamondoid are strongly affected due to a drastic change in the occupied states. Compared to adamantane, the optical gap in adamantane-1-thiol is lowered by approximately 0.6 eV and UV luminescence is quenched. The lowest unoccupied states remain delocalized at the cluster surface leaving the diamondoid's negative electron affinity intact
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