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Takano, Y., Taniguchi, T., Isobe, H., Kubo, T., Morita, Y., Yamamoto, K., et al. (2002) Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair. Journal of the American Chemical Society, 124, 11122-11130.
https://doi.org/10.1021/ja0177197

has been cited by the following article:

• TITLE: Electronic Transport Properties of Phenalenyl Molecular Devices via Gated Modulation

  AUTHORS: Xiaohui Jiang, Wen Liu, Jianhua Zhao

  KEYWORDS: Electronic Transport, Transverse Gate, Nonequilibrium Green’s Function, Phenalenyl Molecular

  JOURNAL NAME: Journal of Applied Mathematics and Physics, Vol.9 No.3, March 31, 2021

  ABSTRACT: By applying nonequilibrium Green’s functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different contact geometries. The calculated results show that electronic transport properties of the two different devices can be modulated by external transverse gates. When the molecule contacts the Au electrodes through two second-nearest sites, the current-voltage (I-V) characteristic curves are symmetric and suppressed by the gate electrodes. However, a rectifying behavior will occur when the electrodes connect the molecule on both sides, one second-nearest site and one third-nearest site, respectively. Mechanisms for such phenomena are proposed and these findings suggest a new opportunity for developing molecular devices.