Density Functional Theory Calculation of Molecular Structure and Vibrational Spectra of Dibenzothiophene in the Ground and the Lowest Triplet State

2001 ◽  
Vol 105 (34) ◽  
pp. 8093-8097 ◽  
Author(s):  
Sang Yeon Lee
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Triplet State ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Theory Calculation

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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