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Dimetallic sulfide endohedral metallofullerene Sc 2 S@C 76 : Density functional theory characterization
Author(s) -
Zhao Pei,
Yang Tao,
Guo YiJun,
Dang JingShuang,
Zhao Xiang,
Nagase Shigeru
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23671
Subject(s) - density functional theory , enthalpy , sulfide , chemistry , metallofullerene , pentagon , fullerene , characterization (materials science) , crystallography , computational chemistry , materials science , thermodynamics , physics , nanotechnology , organic chemistry , political science , law
In terms of density functional theory combined with statistic mechanics computations, we investigated a dimetallic sulfide endohedral fullerene Sc 2 S@C 76 which has been synthesized without any characterization in experiments. Our theoretical study reveals that Sc 2 S@ T d (19151)‐C 76 which satisfies the isolated‐pentagon rule (IPR) possesses the lowest energy, followed by three non‐IPR structures (Sc 2 S@ C 2 v (19138)‐C 76 , Sc 2 S@ C s (17490)‐C 76 , and Sc 2 S@ C 1 (17459)‐C 76 ). To clarify the relative stabilities of those isomers at high temperatures, enthalpy–entropy interplay has been taken into consideration. Calculation results indicate that three species Sc 2 S@ T d (19151)‐C 76 , Sc 2 S@ C 2 v (19138)‐C 76 , and Sc 2 S@ C 1 (17459)‐C 76 have noticeable molar fractions at the fullerene‐formation temperature region (500–3000K), and the Sc 2 S@ C 1 (17459)‐C 76 with one pentagon pair becomes the most predominant isomer above 1800 K, suggesting that the unexpected non‐IPR structure is thermodynamically favorable at elevated temperatures. In addition, the structural characteristics, electron features, UV‐vis‐NIR adsorptions, and 13 C NMR spectra of those three stable structures are introduced to assist experimental identification and characterization in future. © 2014 Wiley Periodicals, Inc.