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Cover Image, Volume 36, Issue 2
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23815
Subject(s) - cover (algebra) , fullerene , space (punctuation) , volume (thermodynamics) , citation , image (mathematics) , combinatorics , computer science , physics , mathematics , library science , quantum mechanics , artificial intelligence , mechanical engineering , engineering , operating system
Encapsulating rare‐gas atoms into fullerenes smaller than C 60 quickly becomes repulsive and follows an exponential law with decreasing number of carbon atoms. The reason comes from a rather rigid cage structure that determines the space available inside the fullerene. On page 88 (DOI: 10.1002/jcc.23787 ), Rebecca Sure, Ralf Tonner, and Peter Schwerdtfeger provide detailed insight into rare‐gas fullerene interactions ranging from C 20 to C 60 and from He to Ar using Grimme's dispersion corrected density functional theory. The maximum inscribing inner sphere inside a fullerene cage gives a good qualitative picture for the space available.