title: Sumanene and its adsorption properties towards CO, CO₂ and NH₃ molecules.
abstract: Density functional theory calculations were used in the theoretical investigation of the adsorption properties of sumanene towards molecules considered as common air pollutants: CO, CO₂ and NH₃. The insignificant perturbation of sumanene after adsorption and the adsorption energies obtained indicate a physisorption mechanism. It was shown that, contrary to carbon nanotubes, sumanene is able to adsorb CO molecules, and that adsorption of CO₂ by sumanene is stronger than adsorption of CO₂ by C₆₀. To better understand the adsorption characteristics of sumanene, density of states and natural bond order analyses were performed, which showed that chemical interactions exist and that these are more important mostly on the convex side. Better adsorption properties were obtained for the concave side as adsorption is dictated by physisorption mechanisms due to the specific bowl-shaped geometry of sumanene, because of which more negative charge is located precisely on the concave side. Molecular electrostatic potential surfaces were also used in order to better locate the adsorption sites and gain additional details about adsorption.
authors.affiliation: Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Republic of Serbia, stevan.armakovic@df.uns.ac.rs.
authors.forename: Stevan
authors.initials: S
authors.lastname: Armaković
authors.forename: Sanja J
authors.initials: SJ
authors.lastname: Armaković
authors.forename: Jovan P
authors.initials: JP
authors.lastname: Setrajčić
authors.forename: Stevo K
authors.initials: SK
authors.lastname: Jaćimovski
authors.forename: Vladimir
authors.initials: V
authors.lastname: Holodkov
mesh_terms: D000327:Adsorption; D000641:Ammonia / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons; C505028:sumanene; D002245:Carbon Dioxide; D000641:Ammonia; D002248:Carbon Monoxide