The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

2009 ◽  
Vol 52 (9) ◽  
pp. 1427-1433 ◽  
Author(s):  
HongYan Ma ◽  
GuiChang Wang ◽  
Yoshitada Morikawa ◽  
Junji Nakamura
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Relationship

Density functional theory study of acrolein adsorption on graphyne

2015 ◽  
Vol 93 (11) ◽  
pp. 1261-1265
Author(s):  
A.R. Karami
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
Density Functional ◽  
Mulliken Charge ◽  
Density Functional Theory Study ◽  
Donor Molecule ◽  
Functional Theory ◽  
Charge Analysis ◽  
Semiconducting Property

We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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