• Title/Summary/Keyword: Classical and Nonclassical $H_2O$@$C_{24}$ fullerenes

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

  • Lee, Seol;Lee, Ji Young;Lee, Kee Hag
    • Bulletin of the Korean Chemical Society
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    • v.35 no.3
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    • pp.899-904
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    • 2014
  • 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 $H_2O$.