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- W2000223794 abstract "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 π 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 Ni13 nanocluster, Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) cluster models and Ni13 nanocluster are compared with each other." @default.
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- W2000223794 date "2010-06-01" @default.
- W2000223794 modified "2023-10-18" @default.
- W2000223794 title "A density functional theory study of ethylene adsorption on Ni10(111), Ni13(100) and Ni10(110) surface cluster models and Ni13 nanocluster" @default.
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- W2000223794 doi "https://doi.org/10.1016/j.apsusc.2010.03.067" @default.
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