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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 3
BKCSDE 35(3)
March 20, 2014 

Analysis of Nonclassical Fullerene C24 Regioisomers Encapsulating H2O using Hybrid Density Functional Methods B3LYP and M06-2X
Seol Lee, Ji Young Lee, Kee Hag Lee*
Classical and Nonclassical H2O@C24 fullerenes, Regioisomers, B3LYP, M062X, Charge transfer
The atomic structures and electronic properties of six classical and nonclassical H2O@C24 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 C24 cage are analyzed upon encapsulation of a H2O molecule in each C24 regioisomer. All encapsulation processes are endothermic and the relative stabilities of six C24 fullerene regioisomers change upon encapsulation of H2O.
899 - 904
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