@article{oai:kumadai.repo.nii.ac.jp:00026794,
 author = {Shimamura, Kohei and Oguri, Tomoya and Shibuta, Yasushi and Ohmura, Satoshi and 大村, 訓史 and Shimojo, Fuyuki and 下條, 冬樹 and Yamaguchi, Shu},
 issue = {1},
 journal = {Physics Reports of Kumamoto University},
 month = {},
 note = {The dissociation reactions of ethylene molecules on a Ni cluster are examined by means of ab initio molecular-dynamics simulations. The dissociation reactions of hydrogen atoms are observed at a rate of about 20 ps -1 in our simulations. While more than half of the dissociated hydrogen atoms exist around the Ni cluster, the rest form hydrogen molecules. We also calculate the activation energy for the dissociation reaction of a hydrogen atom to be about 0.52 eV, which corresponds to a rate of only about 0.1 ps -1. To explain the large difference between these reaction rates, we investigate adsorption energies of the ethylene molecule on the Ni cluster. As a result, we clarify that the adsorption energy is more than 1.5 eV, which is three times greater than the activation energy for the hydrogen dissociation. Therefore, the adsorption energy is responsible for the increase of the rate of the dissociation reaction.},
 pages = {33--39},
 title = {Dissociation mechanism of ethylene molecules with a Ni cluster:ab initio molecular-dynamics study},
 volume = {14},
 year = {2012},
 yomi = {オオムラ, サトシ and シモジョウ, フユキ}
}