scholarly journals Density Functional Study of Spin State in CpM(NO)X2(M = Mo, Cr; X = Cl, NH2, CH3):  Spectrochemical and Nephelauxetic Effects in Organometallic Compounds1

1998 ◽  
Vol 17 (4) ◽  
pp. 615-622 ◽  
Author(s):  
Peter Legzdins ◽  
W. Stephen McNeil ◽  
Kevin M. Smith ◽  
Rinaldo Poli
Keyword(s):  
Spin State ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

2014 ◽  
Vol 16 (28) ◽  
pp. 14514 ◽  
Author(s):  
M. Gruden-Pavlović ◽  
S. Stepanović ◽  
M. Perić ◽  
M. Güell ◽  
M. Swart
Keyword(s):  
Transition Metals ◽  
Spin State ◽  
Density Functional ◽  
Functional Study ◽  
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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