Axial coordination and electronic structure of diatomic NO, CO, and O2 molecules adsorbed onto Co-tetraphenylporphyrin on Au(111), Ag(111), and Cu(111): a density-functional theory study

Yun Hee Chang; Howon Kim; Se-Jong Kahng; Yong-Hyun Kim

doi:10.1039/c6dt01965j

Axial coordination and electronic structure of diatomic NO, CO, and O2 molecules adsorbed onto Co-tetraphenylporphyrin on Au(111), Ag(111), and Cu(111): a density-functional theory study

Dalton Transactions ◽

10.1039/c6dt01965j ◽

2016 ◽

Vol 45 (42) ◽

pp. 16673-16681 ◽

Cited By ~ 6

Author(s):

Yun Hee Chang ◽

Howon Kim ◽

Se-Jong Kahng ◽

Yong-Hyun Kim

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Quantum Mechanics ◽

Diatomic Molecule ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Axial Coordination ◽

Molecule Adsorption ◽

Molecular Spin

The molecular spin of Co-tetraphenylporphyrin on metal substrates can be atomically controlled by diatomic molecule adsorption from quantum mechanics prediction.

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Electronic transfer dynamics for bridged binuclear mixed-valence compounds: Density functional theory study on electronic structure in the ground state for the Creutz–Taube ion under asymmetric distortions

The Journal of Chemical Physics ◽

10.1063/1.480456 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10926-10933 ◽

Cited By ~ 4

Author(s):

Zhida Chen ◽

Jiang Bian ◽

Lei Zhang ◽

Shuzhou Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Ground State ◽

Density Functional ◽

Mixed Valence ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Transfer ◽

Mixed Valence Compounds

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Density functional theory study on the electronic structure of UAl3 a nd USn3

Acta Physica Sinica ◽

10.7498/aps.52.3142 ◽

2003 ◽

Vol 52 (12) ◽

pp. 3142

Author(s):

Tan Ming-Qiu ◽

Tao Xiang-Ming ◽

Xu Xiao-Jun ◽

Cai Jian-Qiu

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Electronic Structure of Metal/Molecule//Metal Junctions: A Density Functional Theory Study of the Influence of the Molecular Terminal Group†

The Journal of Physical Chemistry B ◽

10.1021/jp053673i ◽

2006 ◽

Vol 110 (8) ◽

pp. 3493-3498 ◽

Cited By ~ 31

Author(s):

Q. Sun ◽

A. Selloni ◽

G. Scoles

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Terminal Group ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure Of Metal

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Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO2

Laser & Optoelectronics Progress ◽

10.3788/lop52.081601 ◽

2015 ◽

Vol 52 (8) ◽

pp. 081601 ◽

Cited By ~ 1

Author(s):

邵婷婷 Shao Tingting ◽

张富春 Zhang Fuchun ◽

崔红卫 Cui Hongwei

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

The Journal of Chemical Physics ◽

10.1063/1.1888370 ◽

2005 ◽

Vol 122 (17) ◽

pp. 174709 ◽

Cited By ~ 143

Author(s):

F. Viñes ◽

C. Sousa ◽

P. Liu ◽

J. A. Rodriguez ◽

F. Illas

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of electronic structure and optical properties of YGa2

Computational Materials Science ◽

10.1016/j.commatsci.2020.109898 ◽

2020 ◽

Vol 184 ◽

pp. 109898

Author(s):

M. Sahakyan ◽

V.H. Tran

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion

The Journal of Chemical Physics ◽

10.1063/1.1544732 ◽

2003 ◽

Vol 118 (11) ◽

pp. 4987-4992 ◽

Cited By ~ 3

Author(s):

J. A. W. Harkless ◽

J. H. Rodriguez ◽

L. Mitas ◽

W. A. Lester

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Peroxynitrite Anion

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Electronic Structure and Bonding of {Fe(PhNO2)}6Complexes: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp0668798 ◽

2007 ◽

Vol 111 (18) ◽

pp. 3571-3576 ◽

Cited By ~ 4

Author(s):

Olexandr Isayev ◽

Leonid Gorb ◽

Igor Zilberberg ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure And Bonding

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Electronic Structure and Stability of Lead-free Hybrid Halide Perovskites: A Density Functional Theory Study

Journal of Shanghai Jiaotong University (Science) ◽

10.1007/s12204-018-1926-9 ◽

2018 ◽

Vol 23 (1) ◽

pp. 202-208

Author(s):

Jiayi Wu ◽

Wen Qi ◽

Zhe Luo ◽

Ke Liu ◽

Hong Zhu

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Lead Free ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure And Stability ◽

Halide Perovskites

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Molecular properties and electronic structure of phenazine ligand in binuclear molybdenum and manganese metal complexes: A density functional theory study

Polyhedron ◽

10.1016/j.poly.2012.12.029 ◽

2013 ◽

Vol 51 ◽

pp. 123-131 ◽

Cited By ~ 17

Author(s):

Saber-Mustapha Zendaoui ◽

Bachir Zouchoune

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Metal Complexes ◽

Density Functional ◽

Molecular Properties ◽

Density Functional Theory Study ◽

Functional Theory

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