通过偶氮苯分子的相干电子传输：一种光驱动分子开关。
Coherent electron transport through an azobenzene molecule: a light-driven molecular switch.
作者信息
Zhang C, Du M-H, Cheng H-P, Zhang X-G, Roitberg A E, Krause J L
机构信息
Department of Physics and Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
出版信息
Phys Rev Lett. 2004 Apr 16;92(15):158301. doi: 10.1103/PhysRevLett.92.158301. Epub 2004 Apr 15.
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photoexcitation. We find that the conductance of the two isomers varies dramatically, which suggests that this system has potential application as a molecular device. A detailed analysis of the band structure of the metal leads and the local density of states of the system reveals the mechanism of the switch.
我们应用第一性原理计算方法来研究一种光敏分子开关。构成该开关的分子在光激发时可在反式和顺式构型之间转换。我们发现这两种异构体的电导率差异显著，这表明该系统具有作为分子器件的潜在应用。对金属引线的能带结构和系统的局域态密度进行详细分析揭示了该开关的机制。
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