Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations

2003 ◽  
Vol 67 (17) ◽  
Author(s):  
D. Carlier ◽  
M. Ménétrier ◽  
C. P. Grey ◽  
C. Delmas ◽  
G. Ceder
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

FACILE CYCLOADDITION OF TRANSITION METAL OXIDES ONTO THE SIDEWALL OF BORON-DOPED FULLERENE

2009 ◽  
Vol 16 (04) ◽  
pp. 525-532
Author(s):  
ZI-RONG TANG
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Boron Doping ◽  
Organic Base ◽  
Functional Theory ◽  
Boron Doped ◽  
Ruthenium Tetraoxide

The viability of facile oxidation and cycloaddition of fullerene C 60 with ruthenium tetraoxide ( RuO 4) has been confirmed by means of density functional theory calculations. Owing to the powerful capability of RuO 4 as an oxidant, the addition process has been found to occur readily in the absence of organic base as a catalyst, which is in remarkable contrast to the base-catalyzed osmylation of C 60 with osmium tetraoxide ( OsO 4). Significantly, we have found that boron can be employed as an effective promoter for enhancing the cycloaddition and complexation of transition metal oxides, e.g. RuO 4 and OsO 4, with C 60, in which the base is not needed at all. Our results suggest that boron doping into the lattice of fullerenes and carbon nanotubes would provide a well-defined approach for anchoring transition metal oxides.

scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

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