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First-Principles Study of Two Dimensional Transition Metal Phthalocyanine-Based Metal-Organic Frameworks in Kagome Lattice
Hao-qi Chen,Huan Shan,Ai-di Zhao,Bin Li*
Author NameAffiliationE-mail
Hao-qi Chen Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Huan Shan Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Ai-di Zhao Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Bin Li* Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei 230026, China libin@mail.ustc.edu.cn 
Abstract:
Transition metal phthalocyanines (TMPc) and relevant derivatives can act as pervasive molecules for their electronic, magnetic, and optical applications. Numerous researches based on TMPc are carried out, attempting to synthesize novel two-dimensional (2D) metal-organic frameworks. Recently, some 2D poly-TMPc frameworks including FePc [J. Am. Chem. Soc. 133, 1203 (2011)], CoPc [Chem. Commun. 51, 2836 (2015)], and Ni-NiPc [J. Mater. Chem. A 6, 1188 (2018)] frameworks have been successfully synthesized experimentally. Meanwhile, potential applications in catalysis, gas storage, and spintronics were predicted by theoretical studies. Here, we propose a new kind of 2D poly-TMPc frameworks with kagome lattice (denoted as kag-TMPc) and systematically investigate their electronic and magnetic properties by employing first-principles calculations. We have demonstrated that the 2D kag-MnPc framework displays quite stable ferromagnetic ordering with Curie temperature about 125 K as indicated by Monte Carlo simulations based on Heisenberg model and prefers out-of-plane easy-magnetization axis. The 2D kag-CrPc framework is an ideal candidate for S=2 kagome antiferromagnet with RT3 magnetic order. Particularly, the investigations on optical absorption suggest that when the TMPc molecules are self-assembled into 2D kag-TMPc frameworks, their absorption wave bands are broadened, especially in visible region.
Key words:  Transition metal phthalocyanine, Metal-organic framework, Kagome, Curie temperature, Magnetic order, Optical absorption
FundProject:
二维kagome晶格过渡金属酞菁框架的第一性原理研究
陈浩琪,单 欢,赵爱迪,李 斌*
摘要:
本文提出了一种新型的具有kagome晶格结构的二维过渡金属酞菁薄膜(记为kag-TMPc),并通过第一性原理计算的方法系统的研究了其电子和磁学性质. 研究结果表明,二维kag-MnPc薄膜具有稳定的铁磁基态,通过基于海森堡模型的蒙特卡洛模拟,得到其居里转变温度为125 K. 二维kag-CrPc薄膜是自旋$S$=2的基态磁序为RT3态的理想kagome反铁磁材料. 光吸收谱的研究证明,与过渡金属酞菁分子相比,这种自组装形成的二维kagome过渡金属酞菁框架具有更广阔的光吸收范围,特别是在可见光区域.
关键词:  过渡金属酞菁,金属有机框架,kagome,居里温度,磁序,光吸收
DOI:10.1063/1674-0068/cjcp1810227
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