Enhancement of transport properties introduced complex defect in (6, 3) carbon nanotubes

2015 ◽  
Vol 29 (09) ◽  
pp. 1550031
Author(s):  
Cai-Ping Cheng ◽  
Hui-Fang Hu ◽  
Zhao-Jin Zhang ◽  
Xiaowei Wang ◽  
Ying Chen ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Transport Properties ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Cooh Group ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Defect Complexes ◽  
Complex Defect ◽  
Walled Carbon Nanotubes

By applying density functional theory (DFT) combined with nonequilibrium Green's function method, we have investigated the electronic structures and quantum transport properties of (6, 3) spiral chiral single-walled carbon nanotubes (SCSWCNTs) in the presence of carboxyl ( COOH )-containing defect complexes. COOH - B - MV complex defect in (6, 3) single-walled carbon nanotubes (SWCNT) was energetically favorable than COOH - B - SW and COOH - B - Per complexes. Our calculated results proved that the complex partially improved the transport properties of (6, 3) SWCNTs with COOH - B - MV complex, but reduced the efficient transmission channels of (6, 3) SWCNTs with COOH - B - SW and COOH - B - Per complexes. It is anticipated that metallic-like (6, 3) SWCNT with COOH -containing complex defects can exhibit large range variations in transport behaviors, which are strongly dependent on the coupling between COOH group and B - MV complex defect. These tremendous properties suggest potential application of COOH -containing B -doped complexes in CNTs-based nanoelectronic devices.

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.

scholarly journals Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes

Micro ◽  
2021 ◽  
Vol 1 (1) ◽  
pp. 140-150
Author(s):  
Navaratnarajah Kuganathan ◽  
Sashikesh Ganeshalingam
Keyword(s):  
Carbon Nanotubes ◽  
Charge Transfer ◽  
Density Functional ◽  
Diatomic Molecules ◽  
Single Walled Carbon Nanotubes ◽  
Charge Transfer Complexes ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
The Stability ◽  
Walled Carbon Nanotubes

Functionalisation of single-walled carbon nanotubes (SWNTs) with atoms and molecules has the potential to prepare charge–transfer complexes for numerous applications. Here, we used density functional theory with dispersion correction (DFT + D) to examine the encapsulation and adsorption efficacy of single-walled carbon nanotubes to trap halogens. Our calculations show that encapsulation is exoergic with respect to gas-phase atoms. The stability of atoms inside SWNTs is revealed by the charge transfer between nanotubes and halogens. Encapsulation of halogens in the form of diatomic molecules is favourable with respect to both atoms and diatomic molecules as reference states. The adsorption of halogens on the outer surfaces of SWNTs is also exothermic. In all cases, the degree of encapsulation, adsorption, and charge transfer is reflected by the electronegativity of halogens.

Sign in / Sign up

Export Citation Format

Share Document