Plane-Wave Density Functional Theory Study of the Electronic and the Structural Properties of Ionized and Neutral Small Gold Clusters

New Physics Sae Mulli ◽

10.3938/npsm.67.480 ◽

2017 ◽

Vol 67 (4) ◽

pp. 480-484 ◽

Author(s):

Byeong June MIN*

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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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 ◽

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 ◽

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 ◽

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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Phase behavior and bulk structural properties of a microphase former with anisotropic competing interactions: A density functional theory study

Physical Review E ◽

10.1103/physreve.96.042607 ◽

2017 ◽

Vol 96 (4) ◽

Author(s):

Daniel Stopper ◽

Roland Roth

Keyword(s):

Density Functional Theory ◽

Phase Behavior ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Competing Interactions ◽

Functional Theory

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Correction to “Growth and Structural Properties of MgN (N = 10–56) Clusters: Density Functional Theory Study”

The Journal of Physical Chemistry A ◽

10.1021/jp211558e ◽

2011 ◽

Vol 116 (1) ◽

pp. 798-798 ◽

Author(s):

Ideh Heidari ◽

Sandip De ◽

S. M. Ghazi ◽

Stefan Goedecker ◽

D. G. Kanhere

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

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 ◽

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 ◽

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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 ◽

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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Density functional theory study on the structural properties and energetics of microclusters

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.02.010 ◽

2008 ◽

Vol 40 (9) ◽

pp. 2921-2930 ◽

Author(s):

Rengin Peköz ◽

Şakir Erkoç

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.11.004 ◽

2016 ◽

Vol 1098 ◽

pp. 41-49 ◽

Author(s):

Alexander M. Silva ◽

Mariana I. Rojas

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon–hydrogen compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00197-9 ◽

2000 ◽

Vol 497 (1-3) ◽

pp. 65-73 ◽

Author(s):

B.S. Jursic

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

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