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Cover Image, Volume 37, Issue 3
Publication year - 2016
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.24279
Subject(s) - coronene , cover (algebra) , adsorption , acetylene , density functional theory , volume (thermodynamics) , molecule , chemistry , computer science , computational chemistry , physics , thermodynamics , organic chemistry , engineering , mechanical engineering
On page 366 (DOI: 10.1002/jcc.24242 ), M. Althaf Hussain, Dolly Vijay, and G. Narahari Sastry demonstrate that carbaneous structures are efficient gas adsorbents, owing to their large surface area and porosity. The binding affinity of buckybowls and coronene to small molecules is assessed using density functional theory. The concave surface of the buckybowls shows remarkably high affinity and selectivity for the adsorption of small gaseous molecules, such as CO 2 , acetylene, and methane. Energy decomposition analysis reveals that dispersion forces largely influence the binding of small molecules with these carbaneous surfaces.