TITLE:
Water Molecules in the Carbon C60 Confined Space
AUTHORS:
M. Baskar, N. Sathyan, T. R. Gopalakrishnan Nair
KEYWORDS:
Endohedral, Fullerene C60, Ab-Initio, Water Trimer, Carbon Confined Space, Dipole
JOURNAL NAME:
Journal of Biophysical Chemistry,
Vol.9 No.2,
May
31,
2018
ABSTRACT: Experimental
scenario of the world being successful in planting water molecule at binary
level in fullerene C70 is of utmost importance to pursue the theoretical
properties of predictive triple water molecules and poly water molecules in
Vander Waals confined space like fullerenes. Here, we present a paper in these
lines of exploration of embedding triple water molecules in a Carbon confined
space through the studies of behavior of three water molecules in Fullerene C60 by ab-initio methods. This heterogeneous
system manifests cyclic hydrogen bonds which may be working with flipping
actions. The unusual structural property of water trimers is reported. There exists a dipole moment of 0.9 ± 0.1 Debye
which indicates the probable semiconductor properties.