Donator−Acceptor Map and Work Function for Linear Polyene-Conjugated Molecules. A Density Functional Approximation Study

2009 ◽  
Vol 113 (10) ◽  
pp. 3212-3217 ◽  
Author(s):  
Ana Martínez
Keyword(s):  
Work Function ◽  
Density Functional ◽  
Conjugated Molecules ◽  
Functional Approximation ◽  
Linear Polyene

On choosing the best density functional approximation

2012 ◽  
pp. 168-185 ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Davide Presti ◽  
Roberto Dovesi ◽  
Andreas Savin
Keyword(s):  
Density Functional ◽  
Functional Approximation

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

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