Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

Zhen-Hua Zeng; Juarez L. F. Da Silva; Hui-Qiu Deng; Wei-Xue Li

doi:10.1103/physrevb.79.205413

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

Physical Review B ◽

10.1103/physrevb.79.205413 ◽

2009 ◽

Vol 79 (20) ◽

Cited By ~ 41

Author(s):

Zhen-Hua Zeng ◽

Juarez L. F. Da Silva ◽

Hui-Qiu Deng ◽

Wei-Xue Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Core Level ◽

Density Functional Theory Study ◽

No Adsorption ◽

Functional Theory ◽

Level Shifts

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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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Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽

10.1039/c7ra03213g ◽

2017 ◽

Vol 7 (55) ◽

pp. 34714-34721 ◽

Cited By ~ 3

Author(s):

Zhijie Liu ◽

Yanxin Wang ◽

Hongwei Gao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Properties ◽

Density Functional Theory Study ◽

No Adsorption ◽

Functional Theory ◽

Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

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