Investigation of the influence of Br- and As-doped silica single-wall nanotubes: Hartree–Fock method
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Abstract
Synthesis of silica single-wall nanotubes was reported based on single-membered ring (single unit cell) with the element As. These results are supported by performing the Hartree–Fock/6-311G method. The electronic structure, optical band gaps, hardness (\(\eta \)) and softness (S) are discussed. No difference in the computed bond length and angle of doped silica was found. Doping of As and Br atoms leads to a decrease in the energy gap of pure silica. This will make the silica doped with Br and As molecules not require more energy to be excited.
Keywords
Silica nanotubes HF method Gaussian model electronic and structural properties optical band gaps hardnessReferences
- 1.Cui Y and Lieber C M 2001 Science 291 851CrossRefGoogle Scholar
- 2.Delley B and Steigmeier E F 1995 Appl. Phys. Lett. 67 2370CrossRefGoogle Scholar
- 3.Zhao Y and Yakobson B I 2003 Phys. Rev. Lett. 91 035501CrossRefGoogle Scholar
- 4.Leu P W, Shan B and Cho K 2006 Phys. Rev. B 73 195320CrossRefGoogle Scholar
- 5.Vo T, Williamson A J and Galli G 2006 Phys. Rev. B 74 045116CrossRefGoogle Scholar
- 6.Singh A K, Kumar V, Note R and Kawazoe Y 2006 Nano Lett. 6 920CrossRefGoogle Scholar
- 7.Rurali R, Aradi B, Frauenheim T and Gali A 2007 Phys. Rev. B 76 113303CrossRefGoogle Scholar
- 8.Cui Y, Zhong Z, Wang D, Wang W U and Lieber C M 2003 Nano Lett. 3 149CrossRefGoogle Scholar
- 9.Duan X, Huang Y, Cui Y, Wang J and Lieber C M 2001 Nature 409 66CrossRefGoogle Scholar
- 10.Huang Y, Duan X, Cui Y, Lauhon L J, Kim K H and Lieber C M 2001 Science 294 1313CrossRefGoogle Scholar
- 11.Tans S J, Verschueren A R M and Dekker C 1998 Nature 393 49CrossRefGoogle Scholar
- 12.Martel R, Schmidt T, Shea H R, Hertel T and Avouris P 1998 Appl. Phys. Lett. 73 2447CrossRefGoogle Scholar
- 13.Wind S J, Appenzeller J, Martel R, Derycke V and Avouris P 2002 Appl. Phys. Lett. 80 3817CrossRefGoogle Scholar
- 14.Derycke V, Martel R, Appenzeller J and Avouris P 2001 Nano Lett. 1 453CrossRefGoogle Scholar
- 15.Martel R, Derycke V, Lavoie C, Appenzeller J, Chan K K, Tersoff J et al 2001 Phys. Rev. Lett. 87 256805CrossRefGoogle Scholar
- 16.Cui Y Q, Wei H, Park H K and Lieber C M 2001 Science 293 17CrossRefGoogle Scholar
- 17.Hahm J and Lieber C M 2003 Nano Lett. 4 51CrossRefGoogle Scholar
- 18.Gao Z, Agarwal A, Trigg A D, Singh N, Fang C, Tung C-H et al 2007 Anal. Chem. 79 3291CrossRefGoogle Scholar
- 19.Patolsky F, Zheng G and Lieber C M 2006 Nat. Protoc. 1 1711CrossRefGoogle Scholar
- 20.Cheng M M-C, Cuda G, Bunimovich Y L, Gaspari M, Heath J R, Hill H D et al 2006 Curr. Opin. Chem. Biol. 10 11CrossRefGoogle Scholar
- 21.Kuang Q, Lao C, Wang Z L, Xie Z and Zheng L 2007 J. Am. Chem. Soc. 129 6070CrossRefGoogle Scholar
- 22.Li Y, Qian F, Xiang J and Lieber C M 2006 Mater. Today 9 18CrossRefGoogle Scholar
- 23.Star A, Lu Y, Bradley K and Grüner G 2004 Nano Lett. 4 1587CrossRefGoogle Scholar
- 24.Zhong Z, Qian F, Wang D and Lieber C M 2003 Nano Lett. 3 343CrossRefGoogle Scholar
- 25.Wong H 2002 Microelectron. Reliab. 42 317CrossRefGoogle Scholar
- 26.Read A J, Needs R J, Nash K J, Canham L T, Calcott P D J and Qteish A 1992 Phys. Rev. Lett. 69 1232CrossRefGoogle Scholar
- 27.Ohno T, Shiraishi K and Ogawa T 1992 Phys. Rev. Lett. 69 2400CrossRefGoogle Scholar
- 28.Hybertsen M S and Needels M 1993 Phys. Rev. B 48 4608CrossRefGoogle Scholar
- 29.Aradi B, Ramos L E, Deák P, Köhler T, Bechstedt F, Zhang R Q et al 2007 Phys. Rev. B 76 35305CrossRefGoogle Scholar
- 30.Singh A K, Kumar V, Note R and Kawazoe Y 2005 Nano Lett. 5 2302CrossRefGoogle Scholar
- 31.Rurali R and Lorente N 2005 Phys. Rev. Lett. 94 026805CrossRefGoogle Scholar
- 32.Zhao X M, Wei C, Yang L and Chou M Y 2004 Phys. Rev. Lett. 92 23Google Scholar
- 33.Scheel H, Reich S and Thomsen C 2005 Phys. Status Solidi (b) 242 2474CrossRefGoogle Scholar
- 34.Zhang R Q, Lifshitz Y, Ma D D D, Zhao Y L, Frauenheim T, Lee S T et al 2005 J. Chem. Phys. 123 144703CrossRefGoogle Scholar
- 35.Ng M-F, Zhou L, Yang S-W, Sim L Y, Tan V B C and Wu P 2007 Phys. Rev. B 76 155435CrossRefGoogle Scholar
- 36.Nolan M, O’Callaghan S, Fagas G, Greer J C and Frauenheim T 2006 Nano Lett. 7 34CrossRefGoogle Scholar
- 37.Delerue C, Allan G and Lannoo M 1993 Phys. Rev. B 48 11024CrossRefGoogle Scholar
- 38.Fagan B, Baierle R J, Mota R, Silva J R and Fazzio A 1994 Phys. Rev. B 61 9994CrossRefGoogle Scholar
- 39.Yang X and Ni J 2005 Phys. Rev. B 72 195426CrossRefGoogle Scholar
- 40.Barnard A S and Russo S P 2003 J. Phys. Chem. 107 7577CrossRefGoogle Scholar
- 41.Zhang R Q, Lee H-L, Li W-K and Teo B K 2005 J. Phys. Chem. 109 8605CrossRefGoogle Scholar
- 42.Zhang M, Kan Y H, Zang Q J, Su Z M and Wang R S 2003 Chem. Phys. Lett. 379 81CrossRefGoogle Scholar
- 43.Seifert G, Kohler T, Urbassek H M, Hernandez E and Frauenheim T 2001 Phys. Rev. B 63 193409CrossRefGoogle Scholar
- 44.Pour N, Altus E, Basch H and Hoz S 2010 J. Phys. Chem. C 114 10386CrossRefGoogle Scholar
- 45.Pour N, Altus E, Basch H and Hoz S 2009 J. Phys. Chem. C 113 3467CrossRefGoogle Scholar
- 46.Bai J, Zeng X C, Tanaka H and Zeng J Y 2004 Proc. Natl. Acad. Sci. 101 2665CrossRefGoogle Scholar
- 47.Wang H, Wang X, Wang H, Wang L and Liu A 2007 J. Mol. Model 13 1147Google Scholar
- 48.Sastri V S and Perumareddi J R 1997 Corrosion 53 617CrossRefGoogle Scholar
- 49.Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R et al 2004 Gaussian 03 (Revision D 01) Gaussian Inc., Wallingford, CTGoogle Scholar
- 50.Diener M D and Alford J M 1998 Nature 393 668CrossRefGoogle Scholar
- 51.Moran D, Stahl F, Bettinger H F, Schaefer III H F and Schleyer P V R 2003 J. Am. Chem. Soc. 125 6746CrossRefGoogle Scholar
- 52.Yang S H, Pettiette C L, Conceicao J, Cheshnovsky O and Smalley R E 1987 Chem. Phys. Lett. 139 233CrossRefGoogle Scholar
- 53.Handschuh H, Ganteför G, Kessler B, Bechthold P S and Eberhardt W 1995 Phys. Rev. Lett. 74 1095CrossRefGoogle Scholar
- 54.Zele Y M et al 2012 New J. Phys. 14 113029CrossRefGoogle Scholar
- 55.Zhang S-L et al 2010 Chin. J. Chem. Phys. 23 497CrossRefGoogle Scholar
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