Yilmazer, Nusret DuyguFellah, Mehmet FerdiOnal, Isik2025-05-102025-05-1020100169-433210.1016/j.apsusc.2010.03.0672-s2.0-77950955934https://doi.org/10.1016/j.apsusc.2010.03.067https://hdl.handle.net/20.500.14720/1853Fellah, Mehmet Ferdi/0000-0001-6314-3365Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d, p) in Gaussian' 03 software. It was found that ethylene has adsorbed molecularly on all clusters with pi adsorption mode. Relative energy values were calculated to be -50.86 kcal/mol, -20.48 kcal/mol, -32.44 kcal/mol and -39.27 kcal/mol for Ni-13 nanocluster, Ni-10(1 1 1), Ni-13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni-10(1 1 1), Ni-13(1 0 0) and Ni-10(1 1 0) cluster models and Ni-13 nanocluster are compared with each other. (C) 2010 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessNi Nanocluster(111)(110)(100)Surface Cluster ModelDftEthylene AdsorptionCoordination NumberArticle25616Q1Q150885093WOS:000276929600040