Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session C71: Poster Session I (2:00pm - 5:00pm)
2:00 PM,
Monday, March 2, 2020
Room: Exhibit Hall C/D
Abstract: C71.00110 : Do Levinthals arguments lead to a paradox for Si20H20?*
Presenter:
Deb De
(University of Basel)
Authors:
Deb De
(University of Basel)
Bastian Schaefer
(University of Basel)
Stefan A C Goedecker
(University of Basel)
of the universe. However, since
it is experimentally well established that proteins do fold on a quite short time scale, these
arguments are known as the Levinthal paradox. The paradox is resolved by folding funnel
hyphothesis. Here we will present a system whose global
minimum is not embedded in a large funnel. The global minimum is virtually
not accessible on a reasonable time scale.
The potential energy surface of Si20H20 is considered for this study. The dodecahedron
cage of Si20H20 is the theoretically established ground state. However it has never been
observed experimentally. Based on an extensive exploration of possible reaction pathways
of Si20H20 we show that there exists a huge number of intermediate structures that consist
mainly of collapsed cages. Among all these reaction pathways that lead into the ground
state, the system has to go through energetically flat regions before it reaches the Si20H20
ground state. This implies that there is no clear driving force towards this ground state
that would give rise to a short directional reaction pathway that would lead rapidly into the
ground state.
*This work was done within the NCCR MARVEL.
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