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American Chemical Society, The Journal of Physical Chemistry A, 1(118), p. 304-307, 2013

DOI: 10.1021/jp4109255

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Anisotropic Mo2–Phthalocyanine Sheet: A New Member of the Organometallic Family

Journal article published in 2013 by Guizhi Zhu, Min Kan, Qiang Sun ORCID, Puru Jena
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

Metal-organic porous sheets, due to their unique atomic configurations and properties, represent a class of materials beyond graphene and BN monolayers. 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.