2011 Fiscal Year Final Research Report
Functional characterization and design of molecular gyroscopes by first-principles molecular dynamics simulations
| Project/Area Number |
22655003
|
|---|
| Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Tohoku University |
|---|
Principal Investigator |
KONO Hirohiko 東北大学, 大学院・理学研究科, 教授 (70178226)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
SETAKA Wataru 徳島文理大学, 薬学部, 准教授 (60321775)
|
|---|
| Project Period (FY) |
2010 – 2011
|
| Keywords | 分子ジャイロ結晶 / 第一原理動力学 / 配向制御 / 分子間力 |
|---|
| Research Abstract |
We have synthesized novel molecular gyroscopes such as those with a phenylene rotator (benzene ring)encased in three long siloxaalkane spokes. We reproduced their X. ray structures and the internal rotational dynamics theoretically by using density-functional based tight-binding methods combined with molecular dynamics.
|
-
-
-
[Journal Article] Nanosecond Simulations of the Dynamics of C60 Excited by Intense Near-IR Laser Pulses : Impulsive Raman excitation, Rearrangement, and Fragmentation2012
Author(s)
N. Niitsu, M. Kikuchi, H. Ikeda, K. Yamazaki, M. Kanno, H. Kono, K. Mitsuke, M. Toda, K. Nakai
-
Journal Title
J. Chem. Phys
Volume: 136
Pages: 164304-1-164304-12
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Book] Simulation of nuclear dynamics of C_60 : From vibrational excitation by near-IR femtosecond laser pulses to subsequent nanosecond rearrangement and fragmentation, Progress in Theoretical Chemistry and Physics (the Proceedings of QSCP-XVI)2012
Author(s)
N. Niitsu, M. Kikuchi, H. Ikeda, K. Yamazaki, M. Kanno, H. Kono, K. Mitsuke, M. Toda, K. Nakai, and S. Irle
Publisher
Springer(in press)
-
-
-
-
-
