title: 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.
authors: Department of Materials Science and Engineering, Peking University , Beijing 100871, China.
authors: Guizhi
authors: G
authors: Zhu
authors: Min
authors: M
authors: Kan
authors: Qiang
authors: Q
authors: Sun
authors: Puru
authors: P
authors: Jena
mesh_terms: D016880:Anisotropy; D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008982:Molybdenum / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D016062:Porosity; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D007211:Indoles; D054833:Isoindoles; D009942:Organometallic Compounds; D008982:Molybdenum; C013647:phthalocyanine