Hi Everyone,
This Friday the Aspuru-Guzik group will be having group meeting in the
usual time and place to hear Martin Blood-Forsythe tell us about his
current research project. An abstract of his talk is included below.
=========
Title:
Stability of endohedral metallofullerenes: revisiting structural
motifs to predict stability rank of charged cages
Abstract:
Introducing metal atoms or metal clusters into the cage of a fullerene
drastically alters the optical properties and reactivity. Doping by
means of selecting the appropriate metal cluster makes endohedral
metallofullerenes (EMFs) attractive materials for photovoltaics.
Although a wide variety of EMFs have been synthesized, presently there
is a lack of systematic understanding about which metal clusters could
form stable compounds. For instance, no one has yet produced an EMF
with an earth abundant metal or phosphorous based cluster.
I have been focusing on developing methods for narrowing down the list
of host cages in preparation for combinatorial searching. As a
starting place I have been revisiting work of Fowler and Manolopoulos
from the 1990s on correlating local structural motifs with relative
stabilities of fullerene isomers to study how charge transferred to
the cage changes which molecular descriptors correlate well with
stability. I'll conclude my talk with some thoughts on interesting
applications of David Avnir's continuous symmetry measure to analyzing
endohedral fullerenes.
This project is the beginning of a collaboration with the group of
Prof. Luis Echegoyen at University of Texas, El Paso.
--
Ryan Babbush | PhD Student in Physics
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Group
12 Oxford Street | Cambridge, MA 02138
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