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Hindered rotational physisorption states of H-2 on Ag(111) surfaces
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| Title: | Hindered rotational physisorption states of H-2 on Ag(111) surfaces |
| Authors: | Kunisada, Y. Browse this author | | Kasai, H. Browse this author |
| Issue Date: | 7-Aug-2015 |
| Publisher: | Royal Society of Chemistry |
| Journal Title: | Physical chemistry chemical physics |
| Volume: | 17 |
| Issue: | 29 |
| Start Page: | 19625 |
| End Page: | 19630 |
| Publisher DOI: | 10.1039/c5cp01701g |
| PMID: | 26151425 |
| Abstract: | We have investigated the physisorption states of H-2 on Ag(111) surfaces. To clarify the accurate adsorption properties of H-2 on Ag(111), we performed first-principles calculations based on spin-polarized density functional theory (DFT) with the semiempirical DFT-D2 method and the newly-developed exchange functional with the non-local correlation functional vdW-DF2 (rev-vdW-DF2). We constructed exhaustive potential energy surfaces, and revealed that non-negligible out-of-plane potential anisotropy with a perpendicular orientation preference exists even for H-2 physisorption on planar Ag(111), as predicted by previous results of resonance-enhanced multiphoton ionization spectroscopy and temperature-programmed desorption experiments. Therefore, the molecular rotational ground states of ortho-H-2 split into two energy levels in the anisotropic potential. The obtained adsorption energy and the number of bound states, including the zero-point energies and the rotational energy shift, agree with diffractive and rotationally mediated selective adsorption scattering resonance measurements. The origin of the potential anisotropy on Ag(111) is a combination of the London dispersion interaction and the virtual transition of the metal electron to the unoccupied molecular state. |
| Rights: | http://creativecommons.org/licenses/by-nc/3.0/ |
| Type: | article |
| URI: | http://hdl.handle.net/2115/59788 |
| Appears in Collections: | エネルギー・マテリアル融合領域研究センター (Center for Advanced Research of Energy and Material) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 國貞 雄治
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