科研之友
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摘要
Metal organic porous sheets, due to their unique atomic configurations and properties, represent a class of materials beyond graphene and BN monolayers. The Mo-2-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 mu(B). The strong anisotropy in elasticity and infrared light absorption is likely to open new doors for potential applications.
- 出版日期2014-1-9
- 单位北京大学
