Improvement of the van der Waals density functional method and its application to molecular adsorption systems

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K17682
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Condensed matter physics I
• Research Institution: Osaka University
• Principal Investigator: Hamamoto Yuji 大阪大学, 工学研究科, 助教 (30584734)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 第一原理計算 / van der Waals相互作用 / 表面分子吸着

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.

Free Research Field

物性理論