Theoretical studies on electronic properties of graphene with molecular adsorption
| Project/Area Number |
24550024
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Osaka University |
|---|
Principal Investigator |
KAWAKAMI Takashi 大阪大学, 理学(系)研究科(研究院), 助教 (30321748)
|
|---|
| Project Period (FY) |
2012-04-01 – 2015-03-31
|
| Project Status |
Completed (Fiscal Year 2014)
|
| Budget Amount *help |
¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2014: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
|---|
| Keywords | グラフェン / 酸素吸着 / スピントロニクス / 磁性 / 強相関電子系 / 分子軌道法 / フェナレニル / ゼトレン |
|---|
| Outline of Final Research Achievements |
We carried out theoretical calculations for both all magnetic interaction and elctric conductivity. Effective coupling between spin and conducting properties will cause newer point of views. The obtained systems were expaned from closed-shell to open-shell aromatic molecules with systematic procedures. Intra- and inter-molecular interaction were also taken into account. First, in order to study effects of adsorbed oxygen molecules, MO calculations for interacting system between molecule and oxygen were carried out. Second, phenalenyl-dimer and zethrene were employed as extended systems. Such open-singlet species can show novel spin properties with interacting oxygen molecules. Finally, electric conductivity was also carried out.
|
Report
(4 results)
Research Products
(88 results)
-
-
[Journal Article] Fine-Tuning of Magnetic Interactions in Organic Spin Ladders2014
Author(s)
Hironori Yamaguchi, Hirotsugu Miyagai, Tokuro Shimokawa, Kenji Iwase, Toshio Ono, Yohei Kono, Naoki Kase, Koji Araki, Shunichiro Kittaka, Toshiro Sakakibara, Takashi Kawakami, Kouichi Okunishi, Yuko Hosokawa
-
Journal Title
J. Phys. Soc. Jpn.
Volume: 83
Pages: 033707-033707
NAID
Related Report
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Journal Article] Approximate spin projection for geometry optimization of biradical systems: Case studies of through-space and through-bond systems2012
Author(s)
N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M.Okumura, K. Yamaguchi
-
Journal Title
Progress in Theoretical Chemistry and Physics
Volume: 26
Pages: 345-359
DOI
ISBN
9789400752962, 9789400752979
Related Report
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
