Armaković Stevan, Armaković Sanja J, Setrajčić Jovan P, Jaćimovski Stevo K, Holodkov Vladimir
Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Republic of Serbia,
J Mol Model. 2014 Apr;20(4):2170. doi: 10.1007/s00894-014-2170-3. Epub 2014 Mar 16.
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.
密度泛函理论计算被用于理论研究苏曼烯对被视为常见空气污染物的分子（CO、CO₂和NH₃）的吸附特性。吸附后苏曼烯的微小扰动以及所获得的吸附能表明存在物理吸附机制。结果表明，与碳纳米管不同，苏曼烯能够吸附CO分子，并且苏曼烯对CO₂的吸附强于C₆₀对CO₂的吸附。为了更好地理解苏曼烯的吸附特性，进行了态密度和自然键序分析，结果表明存在化学相互作用，且这些相互作用主要在凸面更为重要。由于苏曼烯特定的碗状几何结构，凹面的吸附性能更好，因为物理吸附机制决定了吸附，正因为如此，更多的负电荷恰好位于凹面。还使用了分子静电势表面，以便更好地确定吸附位点并获取有关吸附的更多细节。
