Aromatic Lateral Substituents Influence the Excitation Energies of Hexaaza Lanthanide Macrocyclic Complexes: A Wave Function Theory and Density Functional Study

2015 ◽  
Vol 119 (38) ◽  
pp. 9931-9940 ◽  
Author(s):  
Walter A. Rabanal-León ◽  
Juliana A. Murillo-López ◽  
Dayán Páez-Hernández ◽  
Ramiro Arratia-Pérez
Keyword(s):  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Macrocyclic Complexes ◽  
Functional Study ◽  
Excitation Energies ◽  
Density Functional Study

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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