Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol

2011 ◽  
Vol 963 (1) ◽  
pp. 34-39 ◽  
Author(s):  
Li Xiao-Hong ◽  
Zhang Xian-Zhou
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory

scholarly journals DFT analysis of crystal polarity on graphene surface

2021 ◽  
Vol 2015 (1) ◽  
pp. 012105
Author(s):  
Alexander Pavlov ◽  
Alexey Mozharov ◽  
Yury Berdnikov ◽  
Camille Barbier ◽  
Jean-Christophe Harmand ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Optoelectronic Device ◽  
Device Design ◽  
Theory Analysis ◽  
Functional Theory ◽  
Graphene Surface ◽  
Gan Nanowires ◽  
The Density Functional Theory

Abstract We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreement with experimentally observed N-polarity of wurtzite GaN nanowires grown on graphene substrate. We believe that the revealed polarity preference is of importance for piezoelectric and optoelectronic device design.

Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine

2007 ◽  
Vol 38 (11) ◽  
pp. 1523-1531 ◽  
Author(s):  
S. Seshadri ◽  
S. Gunasekaran ◽  
S. Muthu ◽  
S. Kumaresan ◽  
R. Arunbalaji
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Functional Theory
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