Improvement of the van der Waals density functional method and its application to molecular adsorption systems
| Project/Area Number |
15K17682
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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 |
Condensed matter physics I
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| Research Institution | Osaka University |
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Principal Investigator |
Hamamoto Yuji 大阪大学, 工学研究科, 助教 (30584734)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | 第一原理計算 / van der Waals相互作用 / 表面分子吸着 / 表面物理学 |
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| Outline of Final Research Achievements |
In this project we worked on the development of first principles calculation based on the van der Waals density functional (vdW-DF) method and its application to several surface systems where vdW interaction is considered to play an important role in the electronic and structural properties. We first implemented a self-consistent vdW-DF code based on an efficient algorithm, and investigated the adsorption structure of benzene on the Si(100) surface. Our results showed that recently-proposed vdW functionals all predict that benzene adsorbs on Si(100) in the tight-bridge structure, resolving discrepancy between the original vdW functionals and other vdW-corrected approaches. We next investigated the image-potential states (IPSs) in naphthalene supported on graphene. Our results revealed that IPS-like states emerge on the naphthalene monolayer and interact with IPSs of graphene, which results in hybrid image potential states with anisotropic effective mass.
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Report
(4 results)
Research Products
(21 results)
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[Journal Article] The adsorption of CO2 on graphene: A combined TPD, XPS, vdW-DF study2017
Author(s)
K. Takeuchi, S. Yamamoto, Y. Hamamoto, Y. Shiozawa, K. Tashima, H. Fukidome, T. Koitaya, K. Mukai, S. Yoshimoto, M. Suemitsu, Y. Morikawa, J. Yoshinobu, and I. Matsuda
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Journal Title
J. Phys. Chem. C
Volume: 121
Issue: 5
Pages: 2807-2814
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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[Journal Article] Photoelectron holographic atomic arrangement imaging of cleaved bimetal-intercalated graphite superconductor surface2016
Author(s)
F. Matsui, R. Eguchi, S. Nishiyama, M. Izumi, E. Uesugi, H. Goto, T. Matsushita, K. Sugita, H. Daimon, Y. Hamamoto, I. Hamada, Y. Morikawa, Y. Kubozono
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Journal Title
Scientific Reports 6, 36258 (2016)
Volume: 6
Issue: 1
Pages: 36258-36258
DOI
NAID
Related Report
Peer Reviewed / Open Access / Acknowledgement Compliant
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