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Updated: May 28, 2025

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
Published on: January 19, 2018
Spin-state switching at the single-molecule level by distortion of the coordination sphere: validation based on
Iman Jaber El Lala1, Nicolas Montenegro-Pohlhammer1, Rocío Sánchez-de-Armas1
1Departamento de Química Física, Universidad de Sevilla, c/Prof. García González, s/n, 41012 Sevilla, Spain. calzado@us.es.
Abstract:
Different strategies have been proposed to trigger spin switching in single-molecule junctions based on spin-crossover complexes. Here, we report on a computational study aimed to validate one of the hypothesized mechanisms consisting of the distortion of the coordination sphere of the molecule. We focus on a series of heteroleptic [FeII(tpy)2]+2 complexes in a mechanically controlled break junction setup, displaying voltage-dependent bistabilities, related to the switching of the FeII centre between the LS and HS states. Our model for the molecular junction can explain the hysteretic behaviour found in some of the junctions, with a mechanism close to the hypothesized mechanism, but without the requirement of long-range interactions between the electrodes and different parts of the molecule. Our results predict the existence of a switching field able to foster the required distortion driving the switching between the LS and HS states.
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