The Coordination Chemistry of Carbon Nanotubes:  a Density Functional Study through a Cluster Model Approach

2002 ◽  
Vol 106 (41) ◽  
pp. 10622-10633 ◽  
Author(s):  
Francesca Nunzi ◽  
Francesco Mercuri ◽  
Antonio Sgamellotti ◽  
Nazzareno Re
Keyword(s):  
Carbon Nanotubes ◽  
Coordination Chemistry ◽  
Cluster Model ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Model Approach

A contribution to the coordination chemistry of 2,3,5,6-tetrakis(α-pyridyl)pyrazine (TPP): Synthesis, spectroscopy, electrochemistry, and density-functional study of {[Mo(CO)4]2(μ-TPP)}

2006 ◽  
Vol 691 (9) ◽  
pp. 2005-2013 ◽  
Author(s):  
Rodrigo S. Bitzer ◽  
Robson P. Pereira ◽  
Ana Maria Rocco ◽  
José Guilherme S. Lopes ◽  
Paulo Sérgio Santos ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Dynamic core hole screening in small-diameter conducting carbon nanotubes: A cluster density functional study

2013 ◽  
Vol 543 ◽  
pp. 41-47 ◽  
Author(s):  
A. Sindona ◽  
F. Naccarato ◽  
M. Pisarra ◽  
P. Riccardi ◽  
G. Falcone
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Small Diameter ◽  
Functional Study ◽  
Core Hole ◽  
Density Functional Study ◽  
Cluster Density

Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study

2005 ◽  
Vol 122 (21) ◽  
pp. 214710 ◽  
Author(s):  
Mirko Simeoni ◽  
Cinzia De Luca ◽  
Silvia Picozzi ◽  
Sandro Santucci ◽  
Bernard Delley
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon
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