Dataset Information

Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions.

ABSTRACT: The spin-dependent electron transport in the ferrocene-based molecular junctions, in which the molecules are 1,3-substituted and 1,3'-substituted ethynyl ferrocenes, respectively, is studied by the theoretical simulation with nonequilibrium Green's function and density functional theory. The calculated results suggest that the substitution position of the terminal ethynyl groups has a great effect on the spin-dependent current-voltage properties and the spin filtering efficiency of the molecular junctions. At the lower bias, high spin filtering efficiency is found in 1,3'-substituted ethynyl ferrocene junction, which suggests that the spin filtering efficiency is also dependent on the bias voltage. The different spin-dependent transport properties for the two molecular junctions originate from their different evolutions of spin-up and spin-down energy levels.

SUBMITTER: Yuan S

PROVIDER: S-EPMC6187227 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions.

Yuan Shundong S Wang Shiyan S Kong Zhaoyang Z Xu Zhijie Z Yang Long L Wang Diansheng D Ling Qidan Q Wang Yudou Y

Micromachines 20180226 3

The spin-dependent electron transport in the ferrocene-based molecular junctions, in which the molecules are 1,3-substituted and 1,3'-substituted ethynyl ferrocenes, respectively, is studied by the theoretical simulation with nonequilibrium Green's function and density functional theory. The calculated results suggest that the substitution position of the terminal ethynyl groups has a great effect on the spin-dependent current-voltage properties and the spin filtering efficiency of the molecular ...[more]

PMID: 30424029

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Project description:The electronic structure relevant to low spin (LS)?high spin (HS) transitions in Fe(II) coordination compounds with a FeN6 core are studied. The selected [Fe(tz)6]2+ (1) (tz = 1H-tetrazole), [Fe(bipy)3]2+ (2) (bipy = 2,2'-bipyridine), and [Fe(terpy)2]2+ (3) (terpy = 2,2':6',2?-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ligands, they constitute a comprehensive set for theoretical case studies. The methods in this work include density functional theory (DFT), time-dependent DFT (TD-DFT), and multiconfigurational second order perturbation theory (CASPT2). We determine the structural parameters as well as the energy splitting of the LS-HS states (?EHL) applying the above methods and comparing their performance. We also determine the potential energy curves representing the ground and low-energy excited singlet, triplet, and quintet d6 states along the mode(s) that connect the LS and HS states. The results indicate that while DFT is well suited for the prediction of structural parameters, an accurate multiconfigurational approach is essential for the quantitative determination of ?EHL. In addition, a good qualitative agreement is found between the TD-DFT and CASPT2 potential energy curves. Although the TD-DFT results might differ in some respect (in our case, we found a discrepancy at the triplet states), our results suggest that this approach, with due care, is very promising as an alternative for the very expensive CASPT2 method. Finally, the two-dimensional (2D) potential energy surfaces above the plane spanned by the two relevant configuration coordinates in [Fe(terpy)2]2+ were computed at both the DFT and CASPT2 levels. These 2D surfaces indicate that the singlet-triplet and triplet-quintet states are separated along different coordinates, i.e., different vibration modes. Our results confirm that in contrast to the case of complexes with mono- and bidentate ligands, the singlet-quintet transitions in [Fe(terpy)2]2+ cannot be described using a single configuration coordinate.

Dataset Information

Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions.

Publications

Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions.

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