2005 Fiscal Year Final Research Report Summary
Theoretical design of nano-carbon magnets
| Project/Area Number |
15310086
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Nanomaterials/Nanobioscience
|
|---|
| Research Institution | Osaka University |
|---|
Principal Investigator |
KUSAKABE Koichi Osaka University, Graduate School of Engineering Science, Associate Professor, 大学院・基礎工学研究科, 助教授 (10262164)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
SUZUKI Naoshi Osaka University, Graduate School of Engineering Science, Professor, 大学院・基礎工学研究科, 教授 (40029559)
TSUNEYUKI Shinji University of Tokyo, Graduate School of Science, Associate Professor, 大学院・理学系研究科, 助教授 (90197749)
|
|---|
| Project Period (FY) |
2003 – 2005
|
| Keywords | Graphite / Nano-graphite / molecular magnetism / Flat-band ferromagnetism / Nanotubes / the first-principles calculation / Hubbard model / trans-correlated method |
|---|
| Research Abstract |
1.Design of hydrogenated magnetic nanographite :
Design of magnetic nanographite ribbon structure by mono-hydrogenation of one edge and by di-hydrogenation of another edge. We have designed high spin molecules by the method and confirmed the magnetic ground state by the first-principles calculations
2.Design of hydrogenated magnetic nanotubes and magnetic nanohorns :
Design of magnetic nanotubes and nanohorns was done by hydrogenation of edges. For finite thin nanotubes, magnetic moments are smaller than expected values by a finite size effect.
3.Electronic structures of fluorine-terminated nanotubes
Different from planer magnetic nanographite ribbons with fluorine terminated zigzag edges, finite nanotubes with fluorine-terminated edges do not show magnetic polarization.
4.Prediction of magnetic graphite-diamond hybrid structures
We have designed graphite-diamond hybrid structures and shown possible magnetically polarized nano-wires on the diamond (100) surface.
5.Defect mediated magnetism at the arm-chair edges of nanographite structures
We have shown by the first-principles calculations that introduction of specified defects at the stable arm-chair edges results in magnetic arm-chair nanographite ribbons.
6.Edge states at the hydrogen-terminated zigzag edges of nanographite structures
Using the tight-binding calculations, we have shown that observed states by STM at the hydrogen-terminated zigzag edges of nanographite structures are the graphite edge states.
7.Development of design methods for the nano-carbon systems with electron correlation
For theoretical design of the magnetic nanographite structures, we have developed a new first-principles calculation method based on a density-matrix functional theory, which determines effective interacting electron models by identification of local density-density fluctuation.
|
