Density Functional Study on Spin-crossover Phenomena of Assembled Complexes, [Fe(NCX)2(bpa)2]n (X = S, Se, and BH3; bpa: 1,2-bis(4-pyridyl)ethane)

2013 ◽  
Vol 42 (11) ◽  
pp. 1432-1434 ◽  
Author(s):  
Masashi Kaneko ◽  
Satoshi Tokinobu ◽  
Satoru Nakashima
Keyword(s):  
Density Functional ◽  
Spin Crossover ◽  
Functional Study ◽  
Density Functional Study ◽  
Assembled Complexes

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study

2012 ◽  
Vol 14 (16) ◽  
pp. 5389 ◽  
Author(s):  
Tomáš Bučko ◽  
Jürgen Hafner ◽  
Sébastien Lebègue ◽  
János G. Ángyán
Keyword(s):  
Density Functional ◽  
Spin Crossover ◽  
Functional Study ◽  
Density Functional Study ◽  
Crossover Transition

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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