Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effects

Physical Chemistry Chemical Physics : PCCP
Yu WangJinlong Yang

Abstract

Transition metal phthalocyanines (TMPcs) are particularly appealing for spintronic processing and data storage devices due to their structural simplicity and functional flexibility. To realize effective control of the spins in TMPc-based systems, it is necessary to quantify how the structural and chemical environment of the molecule affects its spin center. Herein we perform a detailed investigation of the electronic and spintronic properties of vertically stacked heterostructures formed by CoPc or FePc adsorbed on a monolayer of graphene under the influences of the gold substrate, vacancies in graphene, and extra atomic hydrogen coordination on the TMPc. By using density functional theory (DFT), we reveal that both the TMPc molecules prefer the carbon-top position on graphene, and the existence of the Au substrate enhances the stability of the adsorption, while this enhanced adsorption will not modify the molecular magnetism, keeping it the same value as in the free standing case. Moreover, with the aid of a combination of DFT and ab initio wavefunction-based calculations, our results indicate that the magnetic anisotropy of the FePc-graphene complex can be actively tuned by the Au substrate. Our calculations also show that de...Continue Reading

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Citations

Dec 16, 2019·The Journal of Chemical Physics·Yu WangJinlong Yang
May 15, 2020·Physical Chemistry Chemical Physics : PCCP·Xianmin ZhangGaowu Qin
Mar 12, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ana M MonteroSamir Lounis
May 11, 2021·The Journal of Physical Chemistry Letters·Samuel H AmsterdamMark C Hersam

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Software Mentioned

NEVPT2
Vienna ab initio simulation package ( VASP
ORCA

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