Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines

被引：40

作者：

Arillo-Flores, O. I. ^{[1
]}

Fadlallah, M. M. ^{[2
,3
]}

Schuster, C. ^{[2
]}

Eckern, U. ^{[2
]}

Romero, A. H. ^{[1
,4
]}

机构：

[1] CINVESTAV Queretaro Libramiento Norponiente, Queretaro 76230, Qro, Mexico

[2] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany

[3] Benha Univ, Dept Phys, Fac Sci, Banha, Egypt

[4] Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 16期

关键词：

SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; FIELD-EFFECT TRANSISTORS; AB-INITIO; VANADYL PHTHALOCYANINE; COPPER-PHTHALOCYANINE; APPROXIMATION; MONOLAYER; GROWTH; FILMS;

D O I：

10.1103/PhysRevB.87.165115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F16MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row transition metals, and Ag are investigated. By considering different open shell transition metals it is possible to tune the electronic properties of MPc, in particular the electronic molecular gap and total magnetic moment. Besides determining the structural and electronic properties of MPc and F16MPc, the vibrational modes of the ScPc-ZnPc series have been studied. DOI: 10.1103/PhysRevB.87.165115

引用

页数：14

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