2011年3月，我室Bio—X交叉科学研究部罗毅教授研究组与山东大学合作在ACS NANO上发表题为Inelastic Electron Tunneling Spectroscopy of Gold-Benzenedithiol-Gold Junctions: Accurate Determination of Molecular Conformation的论文。

Source: ACS NANO Volume: 5 Issue: 3 Pages: 2257-2263 Published: MAR 2011

Lin LL (Lin, Li-Li)1,2, Wang CK (Wang, Chuan-Kui)2, Luo Y (Luo, Yi)1,3
Addresses:
1. Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, S-10691 Stockholm, Sweden
2. Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
3. Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
E-mail Addresses: luo@kth.se

Reprint Address: Luo, Y (reprint author), Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, S-10691 Stockholm, Sweden

Abstract:
The gold benzenedithiol gold junction is the classic prototype of molecular electronics. However, even with the similar experimental setup, it has been difficult to reproduce the measured results because of the lack of basic information about the molecular confirmation inside the junction. We have performed systematic first principles study on the inelastic electron tunneling spectroscopy of this classic junction. By comparing the calculated spectra with four different experimental results, the most possible conformations of the molecule under different experimental conditions have been successfully determined. The relationship between the contact configuration, and the resulted spectra is revealed. It demonstrates, again that one should always combine the theoretical and experimental inelastic electron tunneling spectra to determine the molecular conformation in a junction. Our simulations have also suggested that in terms of the reproducibility and stability, the electromigrated nanogap technique is much better than the mechanically controllable break junction technique.