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A computational study on a multimode spin conductance switching by coordination isomerization in organometallic
Yingjie Jiang1, Xiaodong Xu, Yangyang Hu
1School of Materials Science and Engineering, Harbin University of Science and Technology, Harbin 150080, China. guiling-002@163.com.
Physical Chemistry Chemical Physics : PCCP
|July 25, 2018
Summary
Researchers predict multi-mode reversible spin switching in organometallic complexes by controlling molecular structure with temperature. This molecular spin switching offers tunable conductance states for future electronic devices.
Area of Science:
- Molecular electronics
- Organometallic chemistry
- Condensed matter physics
Background:
- Single-molecule junctions allow conductance tuning via molecular design.
- Organometallic complexes with conjugated ligands offer unique electronic properties.
Purpose of the Study:
- To investigate multi-mode reversible spin switching in CpFe·corannulene complexes.
- To explore temperature-controlled coordination position for tuning conductance states.
Main Methods:
- First-principles calculations were employed to model the system.
- Analysis of electronic spin states and crystal field effects.
Main Results:
- Predicted a reversible spin switching mechanism controlled by CpFe+ coordination in corannulene.
- Identified three distinct spin conductance states arising from different coordination modes.
- Calculated isomer stabilities and energy barriers for rapid interconversion.
Conclusions:
- The study presents a new framework for understanding transport in organometallic complexes.
- Demonstrates the potential for molecular spin switching in single-molecule junctions.
- Highlights the role of crystal field effects in determining electronic spin states.
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