A new strategy to tune the BNNT band gap upon adsorption of nitrobenzene and its p-substituted derivatives
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- 作者：Preeti Singla (1)
Sonal Singhal (1)
Neetu Goel (1)
1. Department of Chemistry and Centre of Advanced Studies in Chemistry ; Panjab University ; Chandigarh ; 160014 ; India - 关键词：DFT ; BNNT ; Nitrobenzene ; Adsorption ; Band gap tuning
- 刊名：Structural Chemistry
- 出版年：2015
- 出版时间：February 2015
- 年：2015
- 卷：26
- 期：1
- 页码：239-246
- 全文大小：1,773 KB
- 参考文献：1. Soltani A, Ahmadian N, Kanani Y, Dehnokhalaji A, Mighani H (2012) Ab initio investigation of the SCN鈭?/sup> chemisorption of single-walled boron nitride nanotubes. Appl Surf Sci 258:9536鈥?543 CrossRef
2. Dong Q, Li XM, Tian WQ, Huang XR, Sun CC (2010) Theoretical studies on the adsorption of small molecules on Pt-doped BN nanotubes. J Mol Struct 948:83鈥?2 CrossRef
3. Rimola A, Sodupe M (2013) Physisorption vs. chemisorption of probe molecules on聽boron nitride nanomaterials: the effect of surface curvature. Phys Chem Chem Phys 15:13190鈥?3198 CrossRef
4. Chang CW, Fennimore AM, Afanasiev A, Okawa D, Ikuno T, Garcia H, Li D, Majumdar A, Zettel A (2006) Isotope effect on the thermal conductivity of individual boron nitride nanotubes. Phys Rev Lett 97:85901鈥?5904 CrossRef
5. Golberg D, Bando Y, Kurashima K, Sato T (2001) Synthesis and characterization of ropes made of BN multiwalled nanotubes. Scripta Mater 44:1561鈥?565 CrossRef
6. Wei XL, Wang MS, Bando Y, Golberg D (2010) Tensile tests on individual multi-walled boron nitride nanotubes. Adv Mater 22:4895鈥?899 CrossRef
7. Golberg D, Bando Y, Tang C, Zhi C (2007) Boron nitride nanotubes. Adv Mater 19:2413鈥?432 CrossRef
8. Blas茅 X, Rubio A, Louie SG, Cohen ML (1994) Stability and band gap constancy of boron nitride nanotubes. Europhys Lett 28:335鈥?40 CrossRef
9. Mousavi H, Kurdestany JM, Bagheri M (2012) Carbon dioxide detection by boron nitride nanotubes. Appl Phys A 108:283鈥?89 CrossRef
10. Peyghan AA, Baei MT, Moghimi M, Hashemian S (2012) Phenol adsorption study on pristine, Ga-, and In-doped (4,4) / armchair single-walled boron nitride nanotubes. Comput Theor Chem 997:63鈥?9 CrossRef
11. Beheshtian J, Behzadi H, Esrafili MD, Shirvani BB, Hadipour NL (2010) A computational study of water adsorption on boron nitride nanotube. Struct Chem 21:903鈥?08 CrossRef
12. Saha S, Dinadayalane TC, Leszczynska D, Leszczynski J (2013) DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT). Chem Phys Lett 565:69鈥?3 CrossRef
13. Zhou X, Tian WQ, Wang XL (2010) Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules. Sens Actuators B 151:56鈥?4 CrossRef
14. Singla P, Singhal S, Goel N (2013) Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface. Appl Surf Sci 283:881鈥?87 CrossRef
15. Beheshtian J, Peyghan AA, Bagheri Z (2012) Detection of phosgene by Sc-doped BN nanotubes: a DFT study. Sens Actuators B 171:846鈥?52 CrossRef
16. Wang R, Zhu R, Zhang D (2008) Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes. Chem Phys Lett 467:131鈥?35 CrossRef
17. Xie Y, Huo YP, Zhang JM (2012) First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotubes. Appl Surf Sci 258:6391鈥?397 CrossRef
18. Beheshtian J, Peyghan AA, Tabar MB, Bagheri Z (2013) DFT study on the functionalization of a BN nanotube with sulfamide. Appl Surf Sci 266:182鈥?87 CrossRef
19. Chen Y, Hu CL, Li JQ, Jia GX, Zhang YF (2007) Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes. Chem Phys Lett 449:149鈥?54 CrossRef
20. Akdim B, Kim SN, Naik RR, Maruyama B, Pender MJ, Pachter R (2009) Understanding effects of molecular adsorption at a single-wall boron nitride nanotubes interface from density functional theory calculations. Nanotechnology 20:355705鈥?55712 CrossRef
21. Zhao Y, Wu X, Yang J, Zeng XC (2011) Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes. Phys Chem Chem Phys 13:11766鈥?1772 CrossRef
22. Meng Y, Xiu P, Huang B, Wang Z, Zhang RQ, Zhou R (2014) A unique feature of chiral transition of a difluorobenzo[c]phenanthrene molecule confined in a boron-nitride nanotubes based on molecular dynamics simulations. Chem Phys Lett 591:265鈥?67 CrossRef
23. Zhao J, Ding Y (2010) Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules. Diam Relat Mater 19:1073鈥?077 CrossRef
24. Beheshtian J, Soleymanabadi H, Peyghan AA, Bagheri Z (2013) A DFT study on the functionalization of a BN nanosheet with PC-X, (PC聽=聽phenyl carbamate, X聽=聽OCH3, CH3, NH2, NO2 and CN). Appl Surf Sci 268:436鈥?41 CrossRef
25. Wei W, Sun R, Cui J, Wei Z (2010) Removal of nitrobenzene from aqueous solution by adsorption on nanocrystalline hydroxyapatite. Desalination 263:89鈥?6 CrossRef
26. Pan J, Guan B (2010) Adsorption of nitrobenzene from aqueous solution on activated sludge modified by cetyltrimethylammonium bromide. J Hazard Mater 183:341鈥?46 CrossRef
27. Wen Q, Chen Z, Lian J, Feng Y, Ren N (2012) Removal of nitrobenzene from aqueous solution by a novel lipoid adsorption material (LAM). J Hazard Mater 209:226鈥?32 CrossRef
28. Makarova OV, Rajh T, Thurnauer MC, Martin A, Kemme PA, Cropek D (2000) Surface modification of TiO2 nanoparticles for photochemical reduction of nitrobenzene. Environ Sci Technol 34:4797鈥?803 CrossRef
29. Fei HY, Liu XY, Ni YQ, Xu G (2004) Investigation on an acute nitrobenzene toxication. Occup Health 20:54
30. Zhang SQ, Sun JL, Gao Y (2007) Accident on an acute nitrobenzene toxication. Occup Health Emerg Rescue 25:36鈥?1
31. Becke AD (1993) Density-functional thermochemistry (III) The role of exact exchange. J Chem Phys 98:5648鈥?652 CrossRef
32. Lee C, Yang W, Parr RG (1988) Development of the Colic鈥揝alvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785鈥?89 CrossRef
33. Frisch MJ, Truks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralata JE, Olgiaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghvachari K, Rendell A, Burrant JC, Iyengar SS, Morokuma K, Voth GA, Salvador P, Dapprich S, Dannenberg JJ, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09 Revision C01. Gaussian Inc, Wallingford
34. Boyle NM, Tenderholt AL, Langner KM (2008) cclib: a library for package independent computational chemistry algorithms. J Comput Chem 29:839鈥?45 CrossRef
35. Dai J, Giannozzi P, Yuan J (2009) Adsorption of pairs of NO / x molecules on single-walled carbon nanotubes and formation of NO聽+聽NO3 from NO2. Surf Sci 603:3234鈥?238 CrossRef
36. Wu X, An W, Zeng XC (2006) Chemical functionalization of boron鈥搉itride nanotubes with NH3 and amino functional groups. J Am Chem Soc 128:12001鈥?2006 CrossRef
37. Li SS (2006) Semiconductor physical electronics. Springer, New York CrossRef
38. Kittel C (2006) Introduction to solid state physics. Wiley, Singapore - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Physical Chemistry
Theoretical and Computational Chemistry - 出版者：Springer Netherlands
- ISSN：1572-9001
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