Water Molecules in Carbon 70, (H&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;O)&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;@C&amp;lt;sub&amp;gt;70&amp;lt;/sub&amp;gt;

M Baskar,N Sathyan

doi:10.4236/jbpc.2020.112002

Abstract

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.

Highlights

Theoretical predictions of buckyball molecules appeared in literature between 1960 and 1970
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
The structure of fullerene C70 and the structure of Carbon 70 with three waters molecules inside are shown in Figure 1 and Figure 2 respectively

Summary

Introduction

Theoretical predictions of buckyball molecules appeared in literature between 1960 and 1970. Carbon 70 was discovered in 1985 by Robert Curl, Harold Kroto and Richard Smalley using laser evaporation of graphite. They found Cn clusters (n > 20) of which the most common were C60 and C70. For this discovery they have been awarded Nobel Prize in 1996. Carbon 70 molecule, which is one type of fullerene is a cage like fused ring structure, resembles like a rugby ball. Endohedral fullerenes called as endofullerenes are fullerenes that have additional atoms, ions, clusters enclosed

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Discussion

Conclusion