Citation: PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian. Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Physico-Chimica Sinica, ;2016, 32(10): 2495-2502. doi: 10.3866/PKU.WHXB201606295 shu

Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes

College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China

Received Date: 5 April 2016
Revised Date: 28 June 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (51473042).

Silicon bridge-tuned electronic structures and transport properties of polymetallocenes,[V(Cp)₂(SiH₂)_n]_m (n=1 (a), n=2 (b), n=3 (c); m=∞; Cp=cyclopentadienyl), are studied using the densityfunctional theory (DFT) and non-equilibrium Green's function (NEGF) methods. As the silicon bridge islengthened, the V-V ferromagnetic (FM) coupling is weakened, while the antiferromagnetic (AFM) coupling isstrengthened. Polymetallocenes a and b favor the FM ground state, while c prefers the AFM ground state. EachV atom in the FM state of a and b has a magnetic moment of ~3.0μ_B, three times larger than that in the Vbenzeneor V-cyclopentadiene multidecker complex. The transport properties of a-c are in good agreementwith their electronic structures. Their conductivities follow the sequence c > b > a. For a and b, the spin-downstate has slightly higher conductivity than the spin-up state. Polymetallocenes a and c can both display evidentnegative differential resistance (NDR) behavior, while b cannot. This difference may originate from theorientation of the two V(Cp)₂ units, which is V-shaped for a and c (odd number of SiH₂ units), leading to ioniclikeinter-quantum dot coupling, and parallel for b (even number of SiH₂ units), leading to covalent-like interquantumdot coupling. In addition, the conductivity of a-c is sensitive to the current direction because of theasymmetric coupling between the scattering region and two electrodes.
- Silicon bridge,
- Polymetallocene,
- Electronic structure,
- Transport property,
- Theoretical study
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