| 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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| 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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