Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases.
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| Title: | Effects of long‐range dispersive interaction on the electron transport in short single strands of guanine bases. |
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| Authors: | Bao, Xuan‐Xuan1 (AUTHOR), Wang, Xue‐Feng1 (AUTHOR) wxf@suda.edu.cn |
| Source: | International Journal of Quantum Chemistry. 1/5/2024, Vol. 124 Issue 1, p1-12. 12p. |
| Subjects: | Dispersive interactions, Density functional theory, Gold electrodes, Guanine, Electronic structure |
| Abstract: | We study the effects of the long‐range dispersive interaction on the electron transport in short single strands of guanine bases (G)s employing the density functional theory combined with non‐equilibrium Green's function method. Effects of contacting position are considered by connecting atomic gold chain electrodes on different positions to adapt to possible realistic measurements. The dispersive interaction can modify the stacking structure and enhance the helicity of the molecules. The corresponding change in the electronic structure may result in much‐increased conductance and the rectification effect. The dispersive interaction may also be the key to the realization of first‐principles simulation of some systems. [ABSTRACT FROM AUTHOR] |
| Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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