BN-Doped Graphene and Single-Walled Carbon Nanotubes for the Catalysis of SN2 Reactions: Insights from Density Functional Theory Modeling

2019 ◽  
Vol 123 (38) ◽  
pp. 8188-8199
Author(s):  
Inês Alves ◽  
Alexandre L. Magalhães
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Sn2 Reactions ◽  
Doped Graphene ◽  
Walled Carbon Nanotubes

A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97724-97733 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Abbas Teimouri ◽  
Hossein Farrokhpour
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Lactic Acid ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Single Wall Carbon Nanotubes ◽  
Acid Molecule ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Density functional theory (DFT) was used to investigate the adsorption of lactic acid molecule on the surface of (4,4), (5,5), (6,6) and (7,7) single-walled carbon nanotubes (SWCNTs).

Density Functional Theory Studies of Substitutionally Si-Doped Single-Walled Carbon Nanotubes

2013 ◽  
Vol 683 ◽  
pp. 150-153
Author(s):  
Ni Ni Yuan ◽  
Hong Cun Bai ◽  
Yu Hua Wu ◽  
Jun Li ◽  
Yong Qiang Ji
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Hybrid Nanostructures ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Quantum Chemistry Calculations ◽  
Si Doped ◽  
Walled Carbon Nanotubes

The hybrid nanostructures made of single-walled carbon nanotubes substitutionally doped with silicon atoms were investigated by quantum chemistry calculations based on density functional theory in this paper. The zigzag (12, 0) tube was considered to construct the Si-doped tubes. The geometrical structures, relative stabilities and electronic properties of the doped tubes were studied in details and compared with those of the pristine nanotubes. It is found that the Si-doped nanotubes exhibit lower thermodynamic stability than those of the undoped tubes from viewpoint of cohesive energy. The energy levels of the frontier orbitals vary very little when the silicon atom is introduced into the nanotubes. However, most doped tubes present larger Eg than those of the pristine ones.

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