Endohedral fullerene studies are the fascinating one, particularly with Carbon 60 and Carbon 70. Water molecules inside fullerenes alter their cage structure, reorientations make them to play a lot in charge distribut...Endohedral fullerene studies are the fascinating one, particularly with Carbon 60 and Carbon 70. Water molecules inside fullerenes alter their cage structure, reorientations make them to play a lot in charge distribution. In this line we are presenting our work on Carbon 70 with three water molecules inside. Ab initio SCF calculations are carried out for the fullerene Carbon 70 and Carbon 70 with three water molecules. Carbon 70 is a rugby ball structure, when three water molecules are added inside it, dissociation of charges takes place. Unusual flip flop circular hydrogen bond formation takes place inside Carbon 70. The dipole moment of endohedral C70 with three water molecules has been found to be 0.53 Debye, 0.49 Debye and 0.71 Debye respectively for STO-3G, 3-21G and 6-31G basis sets. Total energies for this molecule are reported in addition to the Hydrogen bond length and bond angles of the three water molecules trapped inside C70.展开更多
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 pol...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.展开更多
文摘Endohedral fullerene studies are the fascinating one, particularly with Carbon 60 and Carbon 70. Water molecules inside fullerenes alter their cage structure, reorientations make them to play a lot in charge distribution. In this line we are presenting our work on Carbon 70 with three water molecules inside. Ab initio SCF calculations are carried out for the fullerene Carbon 70 and Carbon 70 with three water molecules. Carbon 70 is a rugby ball structure, when three water molecules are added inside it, dissociation of charges takes place. Unusual flip flop circular hydrogen bond formation takes place inside Carbon 70. The dipole moment of endohedral C70 with three water molecules has been found to be 0.53 Debye, 0.49 Debye and 0.71 Debye respectively for STO-3G, 3-21G and 6-31G basis sets. Total energies for this molecule are reported in addition to the Hydrogen bond length and bond angles of the three water molecules trapped inside C70.
文摘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.
