| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5362086 | Applied Surface Science | 2012 | 8 Pages |
Abstract
⺠DFT calculation was applied to 2-butyne-1,4-diol adsorbed on an Ni(1 1 1) or Ni(1 0 0) model cluster surface. ⺠The 2s orbital of carbon atoms contribute to the adsorption energy more than that of the 2p orbital. ⺠A two-stage interaction of 2-butyne-1,4-diol with the substrate surface was clarified. ⺠Two-stage interaction includes a weak interaction due to oxygen atoms in a long-range and a strong interaction due to a triple bond in a short-range.
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Authors
Takeshi Sakamoto, Hiroto Tachikawa, Kazuhisa Azumi,