Special seminar: "Energy landscape of fullerene materials: A comparison of boron to boron nitride and carbon"
Starts 13 Feb 2012 10:30
Ends 13 Feb 2012 20:00
Central European Time
Leonardo da Vinci Building Luigi Stasi Seminar Room
Strada Costiera, 11
I - 34151 Trieste (Italy)
After the discovery of the C60 fullerene some 25 years ago, many more hollow and endohedrally doped structures made out of various elementshave been proposed theoretically. However, since no other fullerenes have been synthesized up to date , the question arises whether experimentalists have just not yet found a way to synthesize these theoretically predicted fullerenes, or whether they do not exist at all in nature.
Following the theoretical discovery of the B_80 fullerene by Szwacki et al, various other fullerene and stuffed fullerene structures were proposed but none of them could be synthesized in the laboratory yet. Using the minima hopping global geometry optimization method on the density functional potential energy surface we show that the energy landscape of boron clusters is glass like.
Medium size boron clusters exhibit many structures which are lower in energy than the cages. This is in contrast to carbon and boron nitride systems which can be clearly identified as structure seekers. The differences in the potential energy landscape explain why carbon and boron nitride systems are found in nature whereas pure boron fullerenes have not been found. We thus present a methodology which can make predictions on the feasibility of the synthesis of new nano structures.