The stability of small helical gold nanorods: A relativistic density functional study

2011 ◽  
Vol 33 (3) ◽  
pp. 311-318 ◽  
Author(s):  
Xiao-Jing Liu ◽  
Ian Hamilton ◽  
Robert P. Krawczyk ◽  
Peter Schwerdtfeger
Keyword(s):  
Gold Nanorods ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

scholarly journals Density functional study on the stability and electronic structure of single layer Si6H4Ph2

2012 ◽  
Vol 61 (24) ◽  
pp. 246801
Author(s):  
Song Jian ◽  
Li Feng ◽  
Deng Kai-Ming ◽  
Xiao Chuan-Yun ◽  
Kan Er-Jun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Single Layer ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

scholarly journals A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

RSC Advances ◽  
2018 ◽  
Vol 8 (19) ◽  
pp. 10450-10456
Author(s):  
Paula S. Cappellari ◽  
Germán J. Soldano ◽  
Marcelo M. Mariscal
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Functional Study ◽  
Density Functional Study ◽  
Chemical Ordering ◽  
The Stability

The effects of chemical ordering on the stability and chemical reactivity on IrAu NAs of different sizes (8, 27, 48 and 64 total atoms) and compositions are studied using DFT calculations.

scholarly journals Phonons, phase transitions and thermal expansion in LiAlO2: an ab initio density functional study

2018 ◽  
Vol 20 (17) ◽  
pp. 12248-12259 ◽  
Author(s):  
Baltej Singh ◽  
M. K. Gupta ◽  
R. Mittal ◽  
S. L. Chaplot
Keyword(s):  
Free Energy ◽  
Thermal Expansion ◽  
Phase Transitions ◽  
Ab Initio ◽  
Gibbs Free Energy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

Ab initio calculation of Gibbs free energy, including phonon entropy, is used to determine the stability of various phases of LiAlO2.

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