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A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory
Author(s) -
Sure Rebecca,
Tonner Ralf,
Schwerdtfeger Peter
Publication year - 2015
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.23787
Subject(s) - fullerene , rare gas , van der waals force , density functional theory , dipole , chemistry , london dispersion force , chemical physics , energetics , computational chemistry , atomic physics , molecule , thermodynamics , physics , organic chemistry
The most stable fullerene structures from C 20 to C 60 are chosen to study the energetics and geometrical consequences of encapsulating the rare gas elements He, Ne, or Ar inside the fullerene cage using dispersion corrected density functional theory. An exponential increase in stability is found with increasing number of carbon atoms. A similar exponential law is found for the volume expansion of the cage due to rare gas encapsulation with decreasing number of carbon atoms. We show that dispersion interactions become important with increasing size of the fullerene cage, where Van der Waals forces between the rare gas atom and the fullerene cage start to dominate over repulsive interactions. The smallest fullerenes where encapsulation of a rare gas element is energetically still favorable are He@C 48 , Ne@C 52 , and Ar@C 58 . While dispersion interactions follow the trend Ar > Ne > He inside C 60 due to the trend in the rare gas dipole polarizabilities, repulsive forces become soon dominant with smaller cage size and we have a complete reversal for the energetics of rare gas encapsulation at C 50 . © 2014 Wiley Periodicals, Inc.