Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Encapsulation of Halogen Atoms within SWNTs
3.2. Adsorption of Halogen Atoms on the Surfaces of SWNTs
3.3. Encapsulation of Molecular Halogens inside SWNTs
3.4. Adsorption of Molecular Halogens on the Surfaces of SWNTs
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Type | Diameter (Å) | Number of Carbon Atoms in the Super Cell |
---|---|---|
(8,8) | 10.86 | 224 |
(9,9) | 12.21 | 252 |
(10,10) | 13.57 | 280 |
Structures | Encapsulation Energy (eV) | Bader Charge |e| | |
---|---|---|---|
X (Cl or Br or I) | ½ X2 (Cl or Br or I) | ||
Cl@(8,8) | −1.15 (−1.05) | 0.35 (0.45) | −0.59 (−0.59) |
Br@(8,8) | −0.99 (−0.84) | 0.27 (0.42) | −0.55 (−0.50) |
I@(8,8) | −0.84 (−0.62) | 0.50 (0.50) | −0.50 (−0.45) |
Cl@(9,9) | −1.00 (−0.94) | 0.50 (0.56) | −0.54 (−0.54) |
Br@(9,9) | −0.81 (−0.72) | 0.45 (0.54) | −0.50 (−0.50) |
I@(9,9) | −0.64 (−0.51) | 0.48 (0.61) | −0.46 (−0.45) |
Cl@(10,10) | −0.92 (−0.87) | 0.58 (0.63) | −0.51 (−0.51) |
Br@(10,10) | −0.72 (−0.66) | 0.54 (0.60) | −0.47 (−0.47) |
I@(10,10) | −0.54 (−0.45) | 0.58 (0.67) | −0.43 (−0.43) |
Configuration | Relative Energy (eV) |
---|---|
C | 0.00 |
66 | 0.02 |
H | 0.05 |
Structures | Adsorption Energy (eV) | Bader Charge |e| | C-X (Å) | |
---|---|---|---|---|
X (Cl or Br or I) | ½ X2 (Cl or Br or I) | |||
Cl_(8,8) | −1.01 (−0.88) | 0.49 (0.62) | −0.54 (−0.54) | 2.67 (2.70) |
Br_(8,8) | −0.79 (−0.61) | 0.47 (0.65) | −0.45 (−0.47) | 3.02 (3.21) |
I_(8,8) | −0.52 (−0.36) | 0.60 (0.76) | −0.39 (−0.39) | 3.41 (3.50) |
Cl_(9,9) | −1.01 (−0.89) | 0.49 (0.61) | −0.50 (−0.50) | 2.66 (2.69) |
Br_(9,9) | −0.77 (−0.63) | 0.49 (0.63) | −0.44 (−0.44) | 3.08 (3.15) |
I_(9,9) | −0.54 (−0.38) | 0.58 (0.74) | −0.36 (−0.36) | 3.37 (3.21) |
Cl_(10,10) | −1.00 (−0.88) | 0.50 (0.62) | −0.50 (−0.50) | 2.91 (2.78) |
Br_(10,10) | −0.75 (−0.61) | 0.51 (0.65) | −0.44 (−0.44) | 3.12 (3.26) |
I_(10,10) | −0.53 (−0.38) | 0.59 (0.74) | −0.37 (−0.37) | 3.51 (3.64) |
Structures | Encapsulation Energy (eV)/X Atom | Bader Charge |e| | X-X (Å) | |
---|---|---|---|---|
X (Cl or Br) | X2 (Cl or Br) | |||
Cl2@(8,8)_A | −1.62 (−1.52) | −0.11 (−0.005) | −0.07/+0.05 (−0.07/+0.04) | 2.01 (2.01) |
Cl2@(8,8)_C | −1.60 (−1.52) | −0.15 (−0.015) | −0.03/−0.02 (−0.02/−0.01) | 2.02 (2.01) |
Br2@(8,8)_A | −1.43 (−1.28) | −0.18 (−0.025) | −0.13/−0.05 (−0.11/−0.04) | 2.38 (2.36) |
Br2@(8,8)_C | −1.48 (−1.29) | −0.23 (−0.03) | −0.09/−0.09 (−0.09/−0.09) | 2.41 (2.40) |
I2@(8,8)_A | −1.32 (−1.19) | −0.19 (−0.05) | −0.08/−0.07 (−0.08/−0.06) | 2.73 (2.72) |
I2@(8,8)_C | −1.36 (−1.21) | −0.21 (−0.06) | −0.07/−0.06 (−0.05/−0.04) | 2.72 (2.71) |
Cl2@(9,9)_A | −1.57 (−1.51) | −0.06 (0.00) | −0.05/+0.04 (−0.04/+0.05) | 1.99 (2.00) |
Cl2@(9,9)_C | −1.59 (−1.52) | −0.08 (−0.005) | −0.04/+0.03 (−0.04/+0.03) | 2.00 (2.00) |
Br2@(9,9)_A | −1.35 (−1.26) | −0.10 (−0.01) | −0.10/−0.03 (−0.10/−0.03) | 2.36 (2.36) |
Br2@(9,9)_C | −1.39 (−1.27) | −0.13 (−0.02) | −0.09/−0.04 (−0.10/−0.04) | 2.37 (2.36) |
I2@(9,9)_A | −1.28 (−1.10) | −0.12 (−0.03) | −0.06/−0.05 (−0.04/−0.03) | 2.74 (2.73) |
I2@(9,9)_C | −1.25 (−1.16) | −0.13 (−0.04) | −0.05/−0.03 (−0.04/−0.02) | 2.71 (2.70) |
Cl2@(10,10)_A | −1.56 (−1.51) | −0.05 (0.00) | −0.04/+0.03 (−0.03/−0.04) | 1.99 (2.00) |
Cl2@(10,10)_C | −1.56 (−1.51) | −0.05 (0.00) | −0.01/+0.01 (−0.01/−0.01) | 2.00 (2.00) |
Br2@(10,10)_A | −1.32 (−1.26) | −0.06 (−0.005) | −0.07/−0.01 (−0.02/−0.08) | 2.34 (2.34) |
Br2@(10,10)_C | −1.33 (−1.26) | −0.08 (−0.005) | −0.05/−0.05 (−0.05/−0.05) | 2.34 (2.34) |
I2@(10,10)_A | −1.20 (−1.08) | −0.10 (−0.02) | −0.05/−0.03 (−0.03/−0.02) | 2.70 (2.69) |
I2@(10,10)_C | −1.22 (−1.10) | −0.11 (−0.03) | −0.04/−0.02 (−0.03/−0.02) | 2.68 (269) |
Structures | Adsorption Energy (eV)/X Atom | Bader Charge |e| | X-X (Å) | |
---|---|---|---|---|
X (Cl or Br or I) | X2 (Cl or Br or I) | |||
Cl2_(9,9) | −1.59 (−1.50) | −0.08 (−0.01) | −0.01/+0.02 (−0.01/+0.03) | 1.99 (2.00) |
Br2_(9,9) | −1.36 (−1.27) | −0.06 (−0.02) | −0.04/+0.01 (−0.03/+0.01) | 2.32 (2.01) |
I2_(9,9) | −1.23 (−1.12) | −0.03 (−0.01) | −0.06/+0.03 (−0.05/+0.02) | 2.74 (2.73) |
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Kuganathan, N.; Ganeshalingam, S. Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes. Micro 2021, 1, 140-150. https://0-doi-org.brum.beds.ac.uk/10.3390/micro1010011
Kuganathan N, Ganeshalingam S. Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes. Micro. 2021; 1(1):140-150. https://0-doi-org.brum.beds.ac.uk/10.3390/micro1010011
Chicago/Turabian StyleKuganathan, Navaratnarajah, and Sashikesh Ganeshalingam. 2021. "Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes" Micro 1, no. 1: 140-150. https://0-doi-org.brum.beds.ac.uk/10.3390/micro1010011