Anisotropic Mo2-phthalocyanine sheet: a new member of the organometallic family.

Abstract

Metal-organic porous sheets, due to their unique atomic configurations and properties, represent a class of materials beyond graphene and BN monolayers. The Mo2-phthalocyanine-based sheet (Mo2Pc) is a new member of this porous organometallic family. Using density functional theory with hybrid functional for exchange-correlation potential, we show that this dimer-based material, unlike conventional organic monolayers that contain isolated metal atoms, possesses unique mechanical, magnetic, electronic, and optical properties due to inherent anisotropy in the structure. Furthermore, it is a semiconductor with a direct band gap of 0.93 eV and is antiferromagnetic with each Mo site carrying a magnetic moment of 0.88 μB. The strong anisotropy in elasticity and infrared light absorption is likely to open new doors for potential applications.

DOI: 10.1021/jp4109255

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Cite this paper

@article{Zhu2014AnisotropicMS, title={Anisotropic Mo2-phthalocyanine sheet: a new member of the organometallic family.}, author={Guizhi Zhu and Min Hui Kan and Qiang Sun and Puru Jena}, journal={The journal of physical chemistry. A}, year={2014}, volume={118 1}, pages={304-7} }