Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5368508 | Applied Surface Science | 2010 | 6 Pages |
Abstract
Ethylene 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 Ï adsorption mode. Relative energy values were calculated to be â50.86Â kcal/mol, â20.48Â kcal/mol, â32.44Â kcal/mol and â39.27Â kcal/mol for Ni13 nanocluster, Ni10(1Â 1Â 1), Ni13(1Â 0Â 0) and Ni10(1Â 1Â 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni10(1Â 1Â 1), Ni13(1Â 0Â 0) and Ni10(1Â 1Â 0) cluster models and Ni13 nanocluster are compared with each other.
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Authors
Nusret Duygu Yilmazer, Mehmet Ferdi Fellah, Isik Onal,