Electronic response of BC3 nanotube to CS2 molecules: DFT studies

Computational and Theoretical Chemistry

Volumn 1008, Issue , 2013, Pages 1-7

  Peyghan, Ali Ahmadi ^a   Bagheri, Zargham ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Adsorption; Nanostructures; Sensors; Toxic gas

Indexed keywords

EID: 84872394514     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.12.014     Document Type: Article

References (30)

1. Maisonet M., Correa A., Misra D., Jaakkola J.J.K. A review of the literature on the effects of ambient air pollution on fetal growth. Environ. Res. 2004, 95:106-115.
2. Ensafi A.A., Mansour H.R., Majlesi R. Determination of trace amount of carbon disulfide in water by the spectrophotometric reaction rate method. Anal. Sci. 2003, 19:1679-1682.
3. Beauchamp R.O., Bus J.S., Popp J.A., Boreiko C.J., Goldberg L., Mckenna M.J. A critical review of the literature on carbon disulfide toxicity. Critic. Rev. Toxicol. 1983, 11:169-278.
4. Wang R., Zhang D. Theoretical study of the adsorption of carbon monoxide on pristine and silicon-doped boron nitride nanotubes. Aust. J. Chem. 2008, 61:941-945.
5. 3 molecules?. Physica E 2012, 44:1357-1360.
6. Peyghan A.A., Baei M.T., Moghimi M., Hashemian S. Phenol adsorption study on pristine, Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes. Comp. Theor. Chem. 2012, 997:63-69.
7. Beheshtian J., Bagheri Z., Kamfiroozi M., Ahmadi A. A theoretical study of CO adsorption on aluminum nitride nanotubes. Struct. Chem. 2012, 23:653-657.
8. Beheshtian J., Peyghan A.A., Bagheri Z. Detection of phosgene by Sc-doped BN nanotubes: a DFT study. Sens. Actuat. B: Chem. 2012, 171-172:846-852.
9. 2S adsorption and dissociation on the AlN nanotube. Physica E 2012, 44:1963-1968.
10. 2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study. J. Mol. Model. 2012, 18:2343-2348.
11. 3 dissociation at open ends of BNNTs. J. Mol. Model. 2012, 18:1729-1734.
12. Zhang A.D., Wang D.L., Hou D.Y. Theoretical study of chemisorption ofhydrogenatoms on the sidewalls of armchair single-walled carbonnanotubeswith Stone-Wales defect. Comp. Theor. Chem. 2012, 999:121-125.
13. Song K., Zhang D., Liu C. DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnOnanotubeswith and without an oxygen vacancy. Comp. Theor. Chem. 2011, 978:98-103.
14. Zhao J.J., Xie R.H. Electronic and photonic properties of doped carbon nanotubes. J. Nanosci. Nanotechnol. 2003, 3:459-478.
15. 6mixtures. Chem. Phys. Lett. 1999, 300:473-477.
16. Golberg D., Bando Y., Han W., Kurashima K., Sato T. Single-walled B-doped carbon, B/N-doped carbon and BN nanotubes synthesized from single-walled carbon nanotubes through a substitution reaction. Chem. Phys. Lett. 1999, 308:337-342.
17. Golberg D., Bando Y., Bourgeois L., Kurashima K., Sato T. Large-scale synthesis and HRTEM analysis of single-walled B- and N-doped carbon nanotube bundles. Carbon 2000, 38:2017-2027.
18. 3single-wall nanotubes upon boron substitution of carbon nanotubes. Phys. Rev. B 2004, 69:245403-245408.
19. Mele E.J., Ritsko J.J. Electronic excitations in boron-doped graphite. Phys. Rev. B 1981, 24:1000-1005.
20. 3. Phys. Rev. B 1994, 50:18360-18366.
21. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14:1347-1363.
22. O'Boyle N., Tenderholt A., Langner K. Cclib: a library for package-independent computationalchemistryalgorithms. J. Comput. Chem. 2008, 29:839-845.
23. 12fullerene-like cages. J. Mol. Model. 2012, 18:2653-2658.
24. 60fullerene functionalization with tetrazine. Comp. Theor. Chem. 2012, 992:164-167.
25. 12 fullerene-like nanocluster. Comput. Mater. Sci. 2012, 54:115-118.
26. de Menezes V.M., Fagan S.B., Zanella I., Mota R. Carbon nanotubes interacting with vitamins: first principles calculations. Microelectron. J. 2009, 40:877-879.
27. 40cage. Comput. Mater. Sci. 2009, 46:128-132.
28. 2 detection. Chin. J. Chem. Phys. 2012, 25:60-64.
29. 12 nano-cage towards NO and CO molecules. Computat. Mater. Sci. 2012, 62:71-74.
30. 24 fullerene: a DFT study. J. Mol. Model. 2012, 18:3535-3540.