Electrostatic Spin Crossover in a Molecular Junction of a Single-Molecule Magnet Fe2

Hua Hao, XiaoHong Zheng, LingLing Song, RuiNing Wang, and Zhi Zeng
Phys. Rev. Lett. 108, 017202 – Published 5 January 2012

Abstract

Spin crossover by means of an electric bias is investigated by spin-polarized density-functional theory calculations combined with the Keldysh nonequilibrium Green’s technique in a molecular junction, where an individual single-molecule magnet Fe2(acpybutO)(O2CMe)(NCS)2 is sandwiched between two infinite Au(100) nanoelectrodes. Our study demonstrates that the spin crossover, based on the Stark effect, is achieved in this molecular junction under an electric bias but not in the isolated molecule under external electric fields. The main reason is that the polarizability of the molecular junction has an opposite sign to that of the isolated molecule, and thus from the Stark effect the condition for the spin crossover in the molecular junction is contrary to that in the isolated molecule.

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  • Received 18 July 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.017202

© 2012 American Physical Society

Authors & Affiliations

Hua Hao, XiaoHong Zheng, LingLing Song, RuiNing Wang, and Zhi Zeng*

  • Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China

  • *Corresponding author. zzeng@theory.issp.ac.cn

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Vol. 108, Iss. 1 — 6 January 2012

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