Abstracts Book - IMRC 2018

• SF4-O003 Invited Talk
DO ALL-BORON FULLERENE EXIST?
Kevin Wöhner 1 , Nina Vankova 1 , Thomas Heine 1
1 University of Leipzig, Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry,
Germany.
The discovery of graphene, the Buckminster fullerene and carbon nanotubes
had a huge impact on several different fields of science. In 2014, a cage structure
for the B 40
-
cluster was reported, based on the photo electron spectra of the
cluster. Newer investigations on the B 40
+
cluster, which where based on their IRspectra
could not confirm the existence of the B 40
+
fullerene. Therefore, we were
interested in studying the influence of the charge of the B 40 to the structure of
it. Furthermore we where interested in how the structure changes if there is one
boron atom more or less. In addition to the fullerene like structure we also take
ring and flat structures in our studies into account. Especially for the flat isomer
we evaluated several hundred different structures. In order to match the
experimental IR-spectra of B 40
+
we calculated harmonic spectra as well as the
power spectra and the IR-spectra obtained Wannier centers. We also performed
some thermo chemical calculations. In comparison with the experimental IRspectra
our calculations indicate a flat structure for the clusters B n
+
(n=39-41)
and till now we were not able to confirm the cage structure.
Acknowledgment:
This work was supported by Europäischer Sozialfond. We also thank the Center
for Information Services and High Performance Computing (ZIH) at TU Dresden
for allocation of computer time.
Keywords: Boron, Cluster, DFT
Presenting authors email: kevin.woehner@studserv.uni-leipzig.de