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
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页数：14
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共 76 条
  • [1] Organic field-effect transistors with high mobility based on copper phthalocyanine
    Bao, Z
    Lovinger, AJ
    Dodabalapur, A
    [J]. APPLIED PHYSICS LETTERS, 1996, 69 (20) : 3066 - 3068
  • [2] A scanning tunneling microscopy and spectroscopy study of vanadyl phthalocyanine on Au(111): The effect of oxygen binding and orbital mediated tunneling on the apparent corrugation
    Barlow, DE
    Hipps, KW
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (25): : 5993 - 6000
  • [3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
    BECKE, AD
    [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
  • [4] Electronic structure of Co-phthalocyanine calculated by GGA plus U and hybrid functional methods
    Bhattacharjee, Satadeep
    Brena, Barbara
    Banerjee, Rudra
    Wende, Heiko
    Eriksson, Olle
    Sanyal, Biplab
    [J]. CHEMICAL PHYSICS, 2010, 377 (1-3) : 96 - 99
  • [5] Electronic structure of copper phthalocyanine monolayer: a first-principles study
    Bialek, B
    Kim, IG
    Lee, JI
    [J]. THIN SOLID FILMS, 2003, 436 (01) : 107 - 114
  • [6] First-principles study on the electronic structures of iron phthalocyanine monolayer
    Bialek, B
    Kim, IG
    Lee, JI
    [J]. SURFACE SCIENCE, 2003, 526 (03) : 367 - 374
  • [7] Ab initio study of the electronic structure of nickel phthalocyanine-monolayer and bulk
    Bialek, B
    Kim, IG
    Lee, JI
    [J]. SYNTHETIC METALS, 2002, 129 (02) : 151 - 156
  • [8] Density functional investigation of the electronic structure of cobalt phthalocyanine monolayer
    Bialek, Beata
    Kim, In Gee
    Lee, Jae Il
    [J]. THIN SOLID FILMS, 2006, 513 (1-2) : 110 - 113
  • [9] Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study
    Brena, Barbara
    Puglia, Carla
    de Simone, Monica
    Coreno, Marcello
    Tarafder, Kartick
    Feyer, Vitaly
    Banerjee, Rudra
    Gothelid, Emmanuelle
    Sanyal, Biplab
    Oppeneer, Peter M.
    Eriksson, Olle
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (07)
  • [10] CRYSTAL STRUCTURE OF BETA-COPPER PHTHALOCYANINE
    BROWN, CJ
    [J]. JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1968, (10): : 2488 - &
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