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	First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers
	Chen L(陈亮) ; Qiuju Zhang,† Baihai Li,†,‡ and Liang Chen*,†
刊名	Inorg. Chem.
	2013-08-06
卷号	581期号:16页码:9356—9362
通讯作者	陈亮
合作状况	李雨桐
中文摘要	A clear understanding of the origin of magnetism in metal？organic frameworks (MOFs) would provide useful insight for tuning the electromagnetic properties of MOFs and finding new applications. In the present study, first-principles calculations show that the open paramagnetic metal sites in three-dimensional porous magnets M-MOF-74 (M = Ni, Co, Fe, Mn) favor high-spin electronic arrangement. Fe- and Co-MOF-74 exhibit ferromagnetic (FM) features and significantly distinct energy gaps between spin-up and spin-down channels in metastable states. After replacement of the Co center with a Ni ion, the FM feature was exhibited for the stable state since the “extra” valence electron was filled in the spin-down 3d bands to shift the Fermi level to higher energy. In contrast, after removal of one valence electron (i.e., replacement of the Fe center with Mn atoms), the energy gap was significantly enlarged and an antiferromagnetic (AFM) feature will be discerned.
学科主题	物理化学
原文出处	SCI收录
公开日期	2013-12-16
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/9996]
专题	宁波材料技术与工程研究所_宁波所知识产出
推荐引用方式 GB/T 7714	Chen L,Qiuju Zhang,† Baihai Li,†,‡ and Liang Chen*,†. First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers[J]. Inorg. Chem.,2013,581(16):9356—9362.
APA	Chen L,&Qiuju Zhang,† Baihai Li,†,‡ and Liang Chen*,†.(2013).First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers.Inorg. Chem.,581(16),9356—9362.
MLA	Chen L,et al."First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers".Inorg. Chem. 581.16(2013):9356—9362.

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