Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2

Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–58. doi:10.1038/354056a0 Konsta-Gdoutos MS, Metaxa ZS, Shah SP (2010) Highly dispersed carbon nanotube reinforced cement based materials. Cem Concr Res 40:1052–1059. doi:10.1016/j.cemconres.2010.02.015 Aliev AE, Oh J, Kozlov ME, Kuznetsov AA, Fang S, Fonseca AF, Ovalle R, Lima MD, Haque MH, Gartstein YN, Zhang M, Zakhidov AA, Baughman RH (2009) Giant-stroke, superelastic carbon nanotube aerogel muscles. Science 323:1575–1578. doi:10.1126/science.1168312 Shi H, Ok JG, Won Baac H, Jay Guo L (2011) Low density carbon nanotube forest as an index-matched and near perfect absorption coating. Appl Phys Lett 99:211103. doi:10.1063/1.3663873 Wang Y, Yeow JTW (2009) A review of carbon nanotubes-based Gas sensors. J Sens 2009:1–24. doi:10.1155/2009/493904 Villalpando-Páez F, Romero AH, Muñoz-Sandoval E, Martínez LM, Terrones H, Terrones M (2004) Fabrication of vapor and gas sensors using films of aligned CNx nanotubes. Chem Phys Lett 386:137–143. doi:10.1016/j.cplett.2004.01.052 Okotrub AV, Bulusheva LG, Tomanek D (1998) X-ray spectroscopic and quantum–chemical study of carbon tubes produced in arc-discharge. Chem Phys Lett 289:341–349. doi:10.1016/S0009-2614(98)00405-9 Rochefort A, Salahub DR, Avouris P (1999) Effects of finite length on the electronic structure of carbon nanotubes. J Phys Chem B 103:641–646. doi:10.1021/jp983725m Bandow S, Hiraoka T, Yumura T, Hirahara K, Shinohara H, Iijima S (2004) Raman scattering study on fullerene derived intermediates formed within single-wall carbon nanotube: from peapod to double-wall carbon nanotube. Chem Phys Lett 384:320–325. doi:10.1016/j.cplett.2003.12.032 Lee RKF, Cox BJ, Hill JM (2010) The geometric structure of single-walled nanotubes. Nanoscale 2:859–72. doi:10.1039/b9nr00433e Jindal V, Imtani A (2008) Bond lengths of armchair single-waled carbon nanotubes and their pressure dependence. Comput Mater Sci 44:156–162. doi:10.1016/j.commatsci.2008.01.020 Zhang J, Zuo JM (2009) Structure and diameter-dependent bond lengths of a multi-walled carbon nanotube revealed by electron diffraction. Carbon N Y 47:3515–3528. doi:10.1016/j.carbon.2009.08.024 Kanamitsu K, Saito S (2002) Geometries, electronic properties, and energetics of isolated single walled carbon nanotubes. J Phys Soc Jpn 71:483–486. doi:10.1143/JPSJ.71.483 Budyka MF, Zyubina TS, Ryabenko AG, Lin SH, Mebel AM (2005) Bond lengths and diameters of armchair single wall carbon nanotubes. Chem Phys Lett 407:266–271. doi:10.1016/j.cplett.2005.03.088 Green MJ, Behabtu N, Pasquali M, Adams WW (2009) Nanotubes as polymers. Polymer (Guildf) 50:4979–4997. doi:10.1016/j.polymer.2009.07.044 Harigaya K, Fujita M (1993) Dimerization structures of metallic and semiconducting fullerene tubules. Phys Rev B 47:16563–16569. doi:10.1103/PhysRevB.47.16563 Ramachandran CN, De Fazio D, Sathyamurthy N, Aquilanti V (2009) Guest species trapped inside carbon nanotubes. Chem Phys Lett 473:146–150. doi:10.1016/j.cplett.2009.03.068 Wang W, Wang D, Zhang Y, Ji B, Tian A (2011) Hydrogen bond and halogen bond inside the carbon nanotube. J Chem Phys 134:1–7. doi:10.1063/1.3549572 Chehel AM, Tang T, Cuervo J (2013) Quantum mechanical treatment of binding energy between DNA nucleobases and carbon nanotube: a DFT analysis. Phys E Low Dimens Syst Nanostruct 54:65–71. doi:10.1016/j.physe.2013.05.024 Soleymanabadi H, Kakemam J (2013) A DFT study of H2 adsorption on functionalized carbon nanotubes. Phys E Low Dimens Syst Nanostruct 54:115–117. doi:10.1016/j.physe.2013.06.015 Petrushenko IK, Ivanov NA (2013) Ionization potentials and structural properties of finite-length single-walled carbon nanotubes: DFT study. Phys E Low Dimens Syst Nanostruct 54:262–266. doi:10.1016/j.physe.2013.07.004 Jankowska M, Kupka T, Stobiński L, Kaminský J (2015) DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment. J Mol Graph Model 55:105–114. doi:10.1016/j.jmgm.2014.11.006 Kupka T, Chełmecka E, Pasterny K, Stachów M, Stobiński L (2012) DFT calculations of structures, 13C-NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walled carbon nanotubes. Magn Reson Chem 50:142–151. doi:10.1002/mrc.2874 dos Santos MVP, Aguiar EC, da Silva JBP, Longo RL (2013) PICVib: an accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels. J Comput Chem 34:611–21. doi:10.1002/jcc.23166 Frey JT, Doren DJ (2011) TubeGen online. http://turin.nss.udel.edu/research/tubegenonline.html. Accessed 8 August 2012 Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100. doi:10.1103/PhysRevA.38.3098 Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, 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, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr. JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09 rev. A.02 Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol Phys 19:553–566. doi:10.1080/00268977000101561 Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Ohmann JA, Morales CM, Weinhold F (2004) NBO 5.0 Grimme S (2004) Accurate description of van der Waals complexes by density functional theory including empirical corrections. J Comput Chem 25:1463–1473. doi:10.1002/jcc.20078 Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799. doi:10.1002/jcc.20495 Liu LV, Tian WQ, Chen YK, Zhang YA, Wang YA (2010) Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes. Nanoscale 2:254–61. doi:10.1039/b9nr00159j Matsuo Y, Tahara K, Nakamura E (2003) Theoretical studies on structures and aromaticity of finite-length armchair carbon nanotubes. Org Lett. doi:10.1021/ol0349514 Kupka T, Stachów M, Stobiński L, Kaminský J (2016) DFT study of zigzag (n, 0) single-walled carbon nanotubes: 13C NMR chemical shifts. J Mol Graph Model 67:14–19. doi:10.1016/j.jmgm.2016.04.008 Petrushenko IK, Ivanov NA (2013) Structural and electronic properties of finite-length single-walled carbon and silicon carbide nanotubes: DFT study. Mod Phys Lett B 27:1350210. doi:10.1142/S0217984913502102 Galano A (2006) On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: a theoretical chemistry approach. Chem Phys 327:159–170. doi:10.1016/j.chemphys.2006.04.019 Cai J, Li G, Wang C, Xie Z (2010) Structure of graphene, and mechanical and bonding characteristics of single wall carbon nanotube by linear scaling quantum mechanical method. J Mater Sci Technol 26:614–618. doi:10.1016/S1005-0302(10)60094-1 Kupka T, Stachów M, Stobiński L, Kaminský J (2016) Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models. Phys Chem Chem Phys 18:25058–25069. doi:10.1039/C6CP04100K Liu H, Murad S, Jameson CJ (2006) Ion permeation dynamics in carbon nanotubes. J Chem Phys 125:84713. doi:10.1063/1.2337289 Ge M, Sattler K (1993) Vapor-condensation generation and STM analysis of fullerene tubes. Science 260:515–8. doi:10.1126/science.260.5107.515 Okazaki T, Iizumi Y, Okubo S, Kataura H, Liu Z, Suenaga K, Tahara Y, Yudasaka M, Okada S, Iijima S (2011) Coaxially stacked coronene columns inside single-walled carbon nanotubes. Angew Chem Int Ed 50:4853–4857. doi:10.1002/anie.201007832 Pascal TA, Goddard WA, Jung Y (2011) Entropy and the driving force for the filling of carbon nanotubes with water. Proc Natl Acad Sci USA 108:11794–8. doi:10.1073/pnas.1108073108 Vijay D, Sakurai H, Sastry GN (2011) The impact of basis set superposition error on the structure of π-π dimers. Int J Quantum Chem 111:1893–1901. doi:10.1002/qua.22486 Chai JD, Head-Gordon M (2008) Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys 128:84106. doi:10.1063/1.2834918 Moura LG, Malard LM, Carneiro MA, Venezuela P, Capaz RB, Nishide D, Achiba Y, Shinohara H, Pimenta MA (2009) Charge transfer and screening effects in polyynes encapsulated inside single-wall carbon nanotubes. Phys Rev B Condens Matter Mater Phys 80:10–13. doi:10.1103/PhysRevB.80.161401 Rao AM, Eklund PC, Bandow S, Thess A, Smalley RE (1997) Evidence for charge transfer in doped carbon nanotube bundles from Raman scattering. Nature 388:257–259 Voggu R, Rao KV, George SJ, Rao CNR (2010) A simple method of separating metallic and semiconducting single-walled carbon nanotubes based on molecular charge transfer. J Am Chem Soc 132:5560–1. doi:10.1021/ja100190p Voggu R, Rout CS, Franklin AD, Fisher TS, Rao CNR (2008) Extraordinary sensitivity of the electronic structure and properties of single-walled carbon nanotubes to molecular charge-transfer. J Phys Chem C 112:13053–13056. doi:10.1021/jp805136e Dresselhaus MS, Dresselhaus G, Saito R, Jorio A (2005) Raman spectroscopy of carbon nanotubes. Phys Rep 409:47–99. doi:10.1016/j.physrep.2004.10.006 Araújo RCM, da Silva JBP, Ramos MN (1995) An ab initio study of hydrogen complexes of the X-H∙∙∙π type between acetylene and HF or HCl. Spectrochim Acta A Mol Biomol Spectrosc 51:821–830. doi:10.1016/0584-8539(94)00194-G Ramos MN, Lopes KC, Silva WLV, Tavares AM, Castriani FA, do Monte SA, Ventura E, Araújo RCMU (2006) An ab initio study of the C2H2–HF, C2H(CH3)–HF and C2(CH3)2–HF hydrogen-bonded complexes. Spectrochim Acta A Mol Biomol Spectrosc 63:383–390. doi:10.1016/j.saa.2005.05.024 Boncel S, Zając P, Koziol KKK (2013) Liberation of drugs from multi-wall carbon nanotube carriers. J Control Release 169:126–140. doi:10.1016/j.jconrel.2013.04.009 Prakash S, Malhotra M, Shao W, Tomaro-Duchesneau C, Abbasi S (2011) Polymeric nanohybrids and functionalized carbon nanotubes as drug delivery carriers for cancer therapy. Adv Drug Deliv Rev 63:1340–1351. doi:10.1016/j.addr.2011.06.013