A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects

L. Barrio; P. Liu; J. A. Rodríguez; J. M. Campos-Martín; J. L. G. Fierro

doi:10.1063/1.2363971

A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects

The Journal of Chemical Physics ◽

10.1063/1.2363971 ◽

2006 ◽

Vol 125 (16) ◽

pp. 164715 ◽

Cited By ~ 102

Author(s):

L. Barrio ◽

P. Liu ◽

J. A. Rodríguez ◽

J. M. Campos-Martín ◽

J. L. G. Fierro

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ensemble Effects

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Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Catalysts ◽

10.3390/catal1010018 ◽

2011 ◽

Vol 1 (1) ◽

pp. 18-39 ◽

Cited By ~ 33

Author(s):

Min Gao ◽

Andrey Lyalin ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Effects

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Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)83+ and Au9(PPh3)83+

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10063 ◽

2016 ◽

Vol 120 (48) ◽

pp. 9625-9635 ◽

Cited By ~ 11

Author(s):

Natalia V. Karimova ◽

Christine M. Aikens

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Gold Clusters ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Circular Dichroïsm ◽

Magnetic Circular Dichroism Spectra ◽

Dependent Density

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Density-functional theory study of the geometries, stabilities, and electronic properties of AunRb (n = 1–10) clusters: comparison with pure gold clusters

Molecular Physics ◽

10.1080/00268976.2011.635160 ◽

2012 ◽

Vol 110 (2) ◽

pp. 95-111 ◽

Cited By ~ 4

Author(s):

Yan-Fei Hu ◽

Gang Jiang ◽

Da-Qiao Meng

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Pure Gold ◽

Density Functional Theory Study ◽

Functional Theory

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Structure, stability, and electronic property of carbon-doped gold clusters AunC− (n = 1–10): A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4852179 ◽

2013 ◽

Vol 139 (24) ◽

pp. 244312 ◽

Cited By ~ 29

Author(s):

Li-Li Yan ◽

Yi-Rong Liu ◽

Teng Huang ◽

Shuai Jiang ◽

Hui Wen ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Property ◽

Density Functional ◽

Gold Clusters ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Doped

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A density functional theory study on the H2S molecule adsorption onto small gold clusters

Applied Surface Science ◽

10.1016/j.apsusc.2011.02.075 ◽

2011 ◽

Vol 257 (15) ◽

pp. 6546-6553 ◽

Cited By ~ 27

Author(s):

Xiangjun Kuang ◽

Xinqiang Wang ◽

Gaobin Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Molecule Adsorption

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Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp104206m ◽

2010 ◽

Vol 114 (43) ◽

pp. 11691-11698 ◽

Cited By ~ 16

Author(s):

Yan-Fang Li ◽

Xiao-Yu Kuang ◽

Su-Juan Wang ◽

Ya-Ru Zhao

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Mg Doped

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A density functional theory study of gold clusters supported on layered double hydroxides

Structural Chemistry ◽

10.1007/s11224-013-0355-5 ◽

2013 ◽

Vol 25 (3) ◽

pp. 883-893 ◽

Cited By ~ 3

Author(s):

Yue Zhu ◽

Xin Liu ◽

Min Pu ◽

Fazhi Zhang

Keyword(s):

Density Functional Theory ◽

Layered Double Hydroxides ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Double Hydroxides

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Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

Chinese Physics B ◽

10.1088/1674-1056/20/6/063601 ◽

2011 ◽

Vol 20 (6) ◽

pp. 063601 ◽

Cited By ~ 9

Author(s):

Dong-Dong Chen ◽

Xiao-Yu Kuang ◽

Ya-Ru Zhao ◽

Peng Shao ◽

Yan-Fang Li

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters

The European Physical Journal Applied Physics ◽

10.1051/epjap/2012120131 ◽

2012 ◽

Vol 60 (3) ◽

pp. 31301 ◽

Cited By ~ 5

Author(s):

Xiangjun Kuang ◽

Xinqiang Wang ◽

Gaobin Liu

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Monoxide Adsorption

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Nature of the Interaction between Natural and Size-Expanded Guanine with Gold Clusters: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp3079277 ◽

2012 ◽

Vol 116 (47) ◽

pp. 24954-24961 ◽

Cited By ~ 23

Author(s):

Wenming Sun ◽

Rosa Di Felice

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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