First-principles investigation forM(CO)n/Ag(110)(M=Fe,Co, Ni, Cu, Zn, and Ag;n=1,2) systems: Geometries, STM images, and vibrational frequencies

2001 ◽  
Vol 65 (3) ◽  
Author(s):  
Lan-Feng Yuan ◽  
Jinlong Yang ◽  
Qunxiang Li ◽  
Qing-Shi Zhu
Keyword(s):  
First Principles ◽  
Vibrational Frequencies ◽  
Stm Images

Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products

2007 ◽  
Vol 437 (1-3) ◽  
pp. 73-78 ◽  
Author(s):  
G. Teobaldi ◽  
W.A. Hofer ◽  
O. Bikondoa ◽  
C.L. Pang ◽  
G. Cabailh ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Adsorption And Dissociation ◽  
Stm Images

scholarly journals First principles calculations on structure, bonding, and vibrational frequencies of SiP2

2011 ◽  
Vol 135 (12) ◽  
pp. 124508 ◽  
Author(s):  
F. Bachhuber ◽  
J. Rothballer ◽  
F. Pielnhofer ◽  
R. Weihrich
Keyword(s):  
First Principles ◽  
Vibrational Frequencies ◽  
First Principles Calculations

The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

1997 ◽  
Vol 492 ◽  
Author(s):  
Giulia Galli ◽  
Alessandra Catellani ◽  
Francois Gygi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Thermal Treatment ◽  
First Principles ◽  
Surface Geometry ◽  
First Principles Study ◽  
Preparation Conditions ◽  
Surface Reconstructions ◽  
Stm Images

ABSTRACTUsing first principles molecular dynamics, we have studied the reconstructions and thermal properties of the (001) surfaces of cubic SiC. Our calculations show that C-terminated surfaces can have different reconstructions, depending on preparation conditions and thermal treatment, and that the Si-terminated surface geometry can be substantially affected by the presence of stress. Our findings allow us to interpret recent experiments about (001) SiC surfaces, in particular STM images.

scholarly journals Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations

2021 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Vibrational Frequencies ◽  
First Principles Calculations ◽  
Defect Type

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO2 hydrogenation. Vibrational frequencies of CO and CO2 are proposed as identifiers of defect type.

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