|
|
| Dynamically Amorphous Character of Electronic States in DNA: Does DNA Make a Good Molecular Wire? |
| 2004-05-24
Text Size:
A A A |
Speaker : James P. Lewis 教授 Department of Physics and Astronomy
Brigham Young University
Date : 2004-05-24 14:00
Venue :
Conference Hall 322, ITP/理论物理所322报告厅
Abstract : In the literature, much theoretical work has been done in the area of trying to understand the electronic structure and electron (hole)-transfer properties of DNA. DNA is an ideal candidate in molecular electronics (as a molecular wire?) due to it's 'built-in' one-dimenaionality. One important avenue of investigation is the understanding of how the dynamics of the DNA strand might affect the electronic structure and hence the electron(hole)-transport. But, due to the size of the molecular system, quantum-based atomistic models for large DNA strands containing several base pairs have made very little contribution in this area. The first atomistic ab initio electronic-structure investigation of a large DNA strand (10 base pairs) was reported by J.P. Lewis et al. (1997). Prior to this work, only non-atomistic semi-empirical methods have been applied to DNA. We will discuss our more results where state-of-the-art molecular dynamics simulations, including an explicit representation of solvent and counterions and a proper treatment of the long-ranged electrostatic interactions, of duplex DNA were performed. Snapshots of the trajectory were coupled to calculations of the electronic structure to produce a 'time-dependent' picture of charge transfer in DNA.
|
|
