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