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http://dx.doi.org/10.5012/bkcs.2014.35.3.899

Analysis of Nonclassical Fullerene C24 Regioisomers Encapsulating H2O using Hybrid Density Functional Methods B3LYP and M06-2X  

Lee, Seol (Department of Bio Nano Chemistry, Nanoscales Sciences and Technology Institute, Wonkwang University)
Lee, Ji Young (Department of Bio Nano Chemistry, Nanoscales Sciences and Technology Institute, Wonkwang University)
Lee, Kee Hag (Department of Bio Nano Chemistry, Nanoscales Sciences and Technology Institute, Wonkwang University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.3, 2014 , pp. 899-904 More about this Journal
Abstract
The atomic structures and electronic properties of six classical and nonclassical $H_2O$@$C_{24}$ fullerene regioisomers are systematically studied using the hybrid density functional B3LYP method and M06-2X method with empirical dispersion in conjunction with the 6-31G(d,p) basis sets. The charge transfer, frontier orbitals, dipole moment, energy gap between the HOMO and LUMO, and volume change of the $C_{24}$ cage are analyzed upon encapsulation of a $H_2O$ molecule in each $C_{24}$ regioisomer. All encapsulation processes are endothermic and the relative stabilities of six $C_{24}$ fullerene regioisomers change upon encapsulation of $H_2O$.
Keywords
Classical and Nonclassical $H_2O$@$C_{24}$ fullerenes; Regioisomers; B3LYP; M062X; Charge transfer;
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