Interface atomic structure and electronic structure of adsorbed nano-molecular systems

2017 Fiscal Year Final Research Report

• Project Area: Molecular Architectonics: Orchestration of Single Molecules for Novel Function
• Project/Area Number: 25110006
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Nihon University
• Principal Investigator: ISHIDA Hiroshi 日本大学, 文理学部, 教授 (60184537)
• Co-Investigator(Kenkyū-buntansha): 佐甲 徳栄 日本大学, 理工学部, 准教授 (60361565) ; 濱本 雄治 大阪大学, 工学研究科, 助教 (30584734)
• Co-Investigator(Renkei-kenkyūsha): MORIKAWA Yoshitada 大阪大学, 工学系研究科, 教授 (80358184)
• Project Period (FY): 2013-06-28 – 2018-03-31
• Keywords: 表面・界面物性 / 密度汎関数法 / ファンデルワールス力 / 量子井戸 / 半無限結晶表面 / 鏡像ポテンシャル準位 / ナノ材料

Outline of Final Research Achievements

We combined three theoretical approaches in order to investigate the spin states and electronic properties of solid surfaces that can be a promising candidate as substrates for molecular devices. (1) By using the van-der-Waals density functional theory, we clarified the most stable atomic configuration of a benzene molecule on Si(001) and the atomic and electronic properties of a naphthalene overlayer on graphene. (2) By calculating the electronic structure of semi-infinite surfaces rather than a slab model, we studied the Rashba spin splitting of Shockley surface states on metal surfaces and the electronic structure of monolayer silicene and graphene adsorbed on metal substrates. (3) We developed a computational code that can evaluate time-evolution of a many-electron electron wave packet in low-dimensional nano-structures. An an example we studied transient current in a quantum-well system connected to more than one leads under the application of an external electromagnetic field.

Free Research Field

固体物理理論