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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >An important rule for realizing metal -> half-metal -> semiconductor transition in single-molecule junctions
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An important rule for realizing metal -> half-metal -> semiconductor transition in single-molecule junctions

机译：单分子结中实现金属 - >半金属 - >半导体过渡的重要规则

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Recently, Zhong et al (2015 Nano Lett, 15 8091) found that two additional hydrogen atoms can be adsorbed to the opposite aza-bridging nitrogen atoms of the manganese phthalocyanine (MnPc) macrocycle when exposed to H-2. Thus the symmetry of the MnPc molecule is changed from 4-fold to 2-fold. Motivated by this recent experiment, we theoretically investigate a MnPc-based single-molecule junction in this work and propose a simple and reliable way to realize the transition of its electronic properties. On the basis of spin-polarized density functional theory calculations combined with the Keldysh nonequilibrium Green's technique, we find that the gradual hydrogenation in MnPc molecules gives rise to the changes of the hardness of the electron density and spin-selective orbital decoupling, which eventually leads to the realization of the first ever metal -> half-metal -> semiconductor transition behavior in single-molecule junctions. Analysis of molecular projected self-consistent Hamiltonian, Mulliken population, and local density of states also reveals an important rule for realizing this transition behavior, Our research confirms that the hydrogenation of MnPc molecules can realize various molecular functionalities in unitary material background.
机译：近日，钟等（2015纳米Lett，158091）发现，当暴露于H-2时，两种额外的氢原子可以吸附到锰酞菁（MNPC）大循环的相对的AZA桥接氮原子。因此，MNPC分子的对称性从4倍变为2倍。在这项工作中理论上，我们理论上研究了基于MNPC的单分子结，提出了一种简单可靠的方式来实现其电子性质的转变。在旋转偏振密度函数理论的基础上结合keldysh非Quiribrium绿色的技术，发现MNPC分子的逐渐氢化产生了电子密度的硬度和旋转选择性轨道去耦的变化，最终引导在单分子结中实现第一金属 - >半金属 - >半导体过渡行为。分析分子预计的自我一致的哈密顿，Mulliken人口和局部密度的州也揭示了实现这种过渡行为的重要规则，我们的研究证实了MNPC分子的氢化可以实现单一材料背景中的各种分子功能。

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