2013 Fiscal Year Final Research Report
Interfacial photo-molecular processes by open-system electronic structure theory
| Project/Area Number |
23750028
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | The Open University of Japan (2013)
Institute for Molecular Science (2011-2012) |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2013
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| Keywords | 電子状態理論 / 界面科学 / 光科学 / 開放系 / クラスター / 電子移動 / 電気化学 |
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| Research Abstract |
Recently, the interfacial photo-molecular science have largely been expanded from the viewpoint of photocatalysis and photo-energy conversion. To appropriately model complicated interfacial systems in reasonable computational costs, we developed the novel code that calculate physically correct electronic structures of general interfacial systems on the basis of the open-boundary cluster model. In this model, a model cluster is treated as the open system.
The excitation energy and electronic lifetime of excited states for Cs/Cu(111), calculated with the developed code, were reasonable as compared with the experimental values. Moreover, the novel excitation mechanisms for photo-induced coherent dynamics of adsorbates on metal surfaces were revealed on the basis of the computational results. Moreover, it was shown that the electrode chemical phenomena are also properly modelled with our methodology by the combination of grand-canonical generalisation and dielectric modelling of liquid.
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Research Products
(16 results)
