Density functional study of SN2 substitution reactions for CH3Cl + CX1X2•− (X1X2 = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II)

2012 ◽  
Vol 33 (6) ◽  
pp. 595-606 ◽  
Author(s):  
Jun-Xi Liang ◽  
Zhi-Yuan Geng ◽  
Yong-Cheng Wang
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Substitution Reactions ◽  
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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