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Related Experiment Video

Updated: Jan 5, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Deep Molecular Orbital Driven High-Temperature Hydrogen Tautomerization Switching.

Jingtai Li¹, Sha Yang¹, Ji-Chang Ren¹

¹Nano and Heterogeneous Materials Center, School of Materials Science and Engineering , Nanjing University of Science and Technology , Nanjing 210094 , Jiangsu , China.

The Journal of Physical Chemistry Letters

|October 16, 2019

Summary

This study explores molecular switches for nanocircuits. Porphycene on platinum surfaces shows controllable high-temperature switching, a key advance for practical molecular electronics.

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Last Updated: Jan 5, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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Published on: July 19, 2019

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Light-driven Molecular Motors on Surfaces for Single Molecular Imaging

Light-driven Molecular Motors on Surfaces for Single Molecular Imaging

Published on: March 13, 2019

Area of Science:

Materials Science
Surface Science
Nanotechnology

Background:

Molecular switches are crucial for nanocircuits but typically require cryogenic conditions.
Controlling molecular switches at higher temperatures is essential for practical device applications.

Purpose of the Study:

Investigate porphycene adsorption and tautomerization on transition-metal surfaces.
Identify surfaces enabling high-temperature control of molecular switches.

Main Methods:

Dispersion-inclusive density functional theory calculations.
Systematic investigation of porphycene on six transition-metal surfaces.

Main Results:

Porphycene exhibits the largest hydrogen tautomerization switching barrier on the Pt(110) surface.
This barrier allows for controllable molecular switching at high temperatures.
Switching behavior is linked to significant charge transfer in the HOMO-2 orbital and deep orbital-surface interactions.

Conclusions:

The Pt(110) surface facilitates high-temperature control of porphycene molecular switches.
Deep orbital-surface interactions are critical for molecular switching mechanisms.
Findings pave the way for practical applications of molecular switches in nanodevices.