Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

Guolin Xiong; Chunhong Yang; Weihua Zhu; Heming Xiao

doi:10.1039/c6ra18326c

Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

RSC Advances ◽

10.1039/c6ra18326c ◽

2016 ◽

Vol 6 (93) ◽

pp. 90206-90211 ◽

Cited By ~ 4

Author(s):

Guolin Xiong ◽

Chunhong Yang ◽

Weihua Zhu ◽

Heming Xiao

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

High Energy ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metastable Intermolecular Composites ◽

Metal Layers

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.

Download Full-text

A Density Functional Theory Study of Side Chains Effects on the Intermolecular Interactions and Electronic Structures of Small Molecular Acceptors for Organic Photovoltaics

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.10846 ◽

2016 ◽

Vol 37 (8) ◽

pp. 1244-1252 ◽

Cited By ~ 1

Author(s):

Eunji Ko ◽

Dongwook Kim

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Organic Photovoltaics ◽

Electronic Structures ◽

Density Functional ◽

Side Chains ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.06.002 ◽

2017 ◽

Vol 76 ◽

pp. 551-561 ◽

Cited By ~ 17

Author(s):

Pongthep Prajongtat ◽

Songwut Suramitr ◽

Somkiat Nokbin ◽

Koichi Nakajima ◽

Koichiro Mitsuke ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Azo Dye ◽

Density Functional ◽

Anatase Tio2 ◽

Dye Sensitized Solar Cell ◽

Tio2 Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized

Download Full-text

Hydrofluorination to C60 fullerene and its electronic structures in the gas phase using density functional theory study

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab509a ◽

2019 ◽

Vol 58 (12) ◽

pp. 121001 ◽

Cited By ~ 2

Author(s):

Hiroshi Kawabata ◽

Hiroto Tachikawa

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Electronic Structures ◽

Density Functional ◽

C60 Fullerene ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density functional theory study on LBDOB and its derivatives: Electronic structures, energies, and molecular properties

Electrochimica Acta ◽

10.1016/j.electacta.2010.01.103 ◽

2010 ◽

Vol 55 (11) ◽

pp. 3838-3844 ◽

Cited By ~ 12

Author(s):

Zhao-Ming Xue ◽

Jia Ding ◽

Wei Zhou ◽

Chun-Hua Chen

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Molecular Properties ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Adsorption and sensing properties of non-planar π surfaces towards high energy molecules: A density functional theory study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2019.109198 ◽

2020 ◽

Vol 138 ◽

pp. 109198 ◽

Cited By ~ 2

Author(s):

Senthilkumar Lakshmipathi ◽

Agnes Lincy Arokiyanathan ◽

Vidhyashree Ramasamy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

High Energy ◽

Density Functional Theory Study ◽

Functional Theory ◽

Sensing Properties

Download Full-text

A density functional theory study of the CH2I2 reaction on Ag(111): Thermodynamics, kinetics, and electronic structures

The Journal of Chemical Physics ◽

10.1063/1.3292641 ◽

2010 ◽

Vol 132 (2) ◽

pp. 024715 ◽

Cited By ~ 6

Author(s):

Bo-Tao Teng ◽

Wei-Xin Huang ◽

Feng-Min Wu ◽

You-Zhao Lan ◽

Dong-Bo Cao

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Crystalline and electronic structures of lithium silicates: A density functional theory study

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2011.08.040 ◽

2012 ◽

Vol 420 (1-3) ◽

pp. 31-38 ◽

Cited By ~ 20

Author(s):

Tao Tang ◽

Piheng Chen ◽

Wenhua Luo ◽

Deli Luo ◽

Yu Wang

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Lithium Silicates

Download Full-text

Evolution of the geometrical and electronic structures of Gan(n=2–26) clusters: A density-functional theory study

The Journal of Chemical Physics ◽

10.1063/1.2047527 ◽

2005 ◽

Vol 123 (14) ◽

pp. 144312 ◽

Cited By ~ 38

Author(s):

Bin Song ◽

Pei-lin Cao

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Piezoelectricity and electronic structures of ZnO thin films: A density functional theory study

Surface Science ◽

10.1016/j.susc.2015.07.009 ◽

2015 ◽

Vol 642 ◽

pp. 45-50 ◽

Cited By ~ 1

Author(s):

Aihua Zhang ◽

Wei Liu ◽

Yan Zhang

Keyword(s):

Thin Films ◽

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Zno Thin Films ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Molecular and Electronic Structures of Transition-Metal Macrocyclic Complexes as Related to Catalyzing Oxygen Reduction Reactions: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp303312r ◽

2012 ◽

Vol 116 (30) ◽

pp. 16038-16046 ◽

Cited By ~ 62

Author(s):

Hui He ◽

Yinkai Lei ◽

Chan Xiao ◽

Deryn Chu ◽

Rongrong Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Reduction ◽

Electronic Structures ◽

Density Functional ◽

Macrocyclic Complexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reduction Reactions ◽

Oxygen Reduction Reactions

Download Full-text