6 11 V. Sk´akalov´a, A. B. Kaiser, Y.-S. Woo, and S. Roth, “Electronic transport in carbon nanotubes: From individual nanotubes to thin and thick networks”, Phys. Rev. B 74 (8), 085403 (Aug. 2006), doi:10.1103/PhysRevB.74.085403. 12 P. Giannozzi, R. Car, and G. Scoles, “Oxygen adsorption on graphite and nanotubes”, J. Chem. Phys. 118 (3), 1003 (Jan. 2003), doi:10.1063/1.1536636. 13 A. Tchernatinsky, S. Desai, G. U. Sumanasekera, C. S. Jayanthi, S. Y. Wu, B. Nagabhirava, and B. Alphenaar, “Adsorption of oxy- gen molecules on individual single-wall carbon nanotubes”, J. Appl. Phys. 99 , 034306 (Feb. 2006), doi:10.1063/1.2163008. 14 V. A. Margulis and E. E. Muryumin, “Atomic oxygen chemisorption on the sidewall of zigzag single-walled car- bon nanotubes”, Phys. Rev. B 75 (3), 035429 (Jan. 2007), doi:10.1103/PhysRevB.75.035429. 15 S. Peng and K. Cho, “Chemical control of nanotube electron- ics”, Nanotechnology 11 (2), 57 (Jun. 2000), doi:10.1088/0957- 4484/11/2/303. 16 D. C. Sorescu, K. D. Jordan, and P. Avouris, “Theoretical study of oxygen adsorption on graphite and the (8,0) single-walled car- bon nanotube”, J. Phys. Chem. B 105 (45), 11227 (Oct. 2001), doi:10.1021/jp0122979. 17 D. J. Mann and W. L. Hase, “Direct dynamics simulations of the oxidation of a single wall carbon nanotube”, Phys. Chem. Chem. Phys. 3 (19), 4376 (Aug. 2001), doi:10.1039/b103762p. 18 S.-H. Jhi, S. G. Louie, and M. L. Cohen, “Electronic properties of oxidized carbon nanotubes”, Phys. Rev. Lett. 85 (8), 1710 (2000), doi:10.1103/PhysRevLett.85.1710. 27 S. R. Bahn and K. W. Jacobsen, “An object-oriented scripting interface to a legacy electronic structure code”, Comput. Sci. Eng. 4 (3), 56 (May 2002), doi:10.1109/5992.998641. 28 J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Or- dej´on, and D. S´anchez-Portal, “The SIESTA method for ab initio order- n materials simulation”, J. Phys.: Condens. Matter 14 (11), 2745 (Mar. 2002), doi:10.1088/0953-8984/14/11/302. 29 J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple”, Phys. Rev. Lett. 77 (18), 3865 (Oct. 1996), doi:10.1103/PhysRevLett.77.3865. 30 M. Strange, I. S. Kristensen, K. S. Thygesen, and K. W. Jacobsen, “Benchmark density functional theory calculations for nanoscale conductance”, J. Chem. Phys. 128 (11), 114714 (Mar. 2008), doi:10.1063/1.2839275. 31 J. Kleis, P. Hyldgaard, and E. Schr¨oder, “Van der Waals inter- action of parallel polymers and nanotubes”, Comput. Mater. Sci. 33 (1–3), 192 (Jan. 2005), doi:10.1016/j.commatsci.2004.12.036. 32 Y. Meir and N. S. Wingreen, “Landauer formula for the current through an interacting electron region”, Phys. Rev. Lett 68 (16), 2512 (Apr. 1992), doi:10.1103/PhysRevLett.68.2512. 33 K. S. Thygesen, “Electron transport through an interacting re- gion: The case of a nonorthogonal basis set”, Phys. Rev. B 73 (3), 035309 (Jan. 2006), doi:10.1103/PhysRevB.73.035309. 34 M. Buttiker, “Four-terminal phase-coherent conduc- tance”, Phys. Rev. Lett. 57 (14), 1761 (Oct. 1986), doi:10.1103/PhysRevLett.57.1761. 35 Z. Luo, L. D. Pfefferle, G. I. Haller, and F. Papadimitrakopoulos, “(n,m) abundance evaluation of single-walled carbon nanotubes by fluorescence and absorption spectroscopy”, J. Am. Chem. Soc. 128 (48), 15511 (Nov. 2006), doi:10.1021/ja0657096. 36 T. W. Odom, J.-L. Huang, P. Kim, and C. M. Lieber, “Structure and electronic properties of carbon nanotubes”, J. Phys. Chem. B 104 (13), 2794 (Feb. 2000), doi:10.1021/jp993592k. 19 S.-P. Chan, G. Chen, X. G. Gong, and Z.-F. Liu, “Oxidation of carbon nanotubes by singlet O$_{2}$”, Phys. Rev. Lett. 90 (8), 086403 (Feb. 2003), doi:10.1103/PhysRevLett.90.086403. 20 A. R. Rocha, M. Rossi, A. Fazzio, and A. J. R. da Silva, “Design- ing real nanotube-based gas sensors”, Phys. Rev. Lett. 100 (17), 176803 (May 2008), doi:10.1103/PhysRevLett.100.176803. 37 S. Reich, C. Thomsen, and P. Ordej´on, “Electronic band structure of isolated and bundled carbon nanotubes”, Phys. Rev. B 65 (15), 155411 (Apr. 2002), doi:10.1103/PhysRevB.65.155411. 38 J.-C. Charlier, X. Blase, and S. Roche, “Electronic and transport properties of nanotubes”, Rev. Mod. Phys. 79 (2), 677 (May 2007), doi:10.1103/RevModPhys.79.677. 39 K. S. Thygesen and K. W. Jacobsen, “Molecular transport cal- culations with Wannier functions”, Chem. Phys. 319 (1–3), 111 (Dec. 2005), doi:10.1016/j.chemphys.2005.05.032. 40 S. J. Tans, A. R. M. Vershueren, and C. Dekker, “Room- temperature transistor based on a single carbon nanotube”, Nature 393 , 49 (May 1998), doi:10.1038/29954. 41 V. Derycke, R. Martel, J. Appenzeller, and P. Avouris, “Carbon nanotube inter- and intramolecular logic gates”, Nano Lett. 1 (9), 453 (Sep. 2001), doi:10.1021/nl015606f. 42 J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. ´ Angy´an, “Screened hybrid density functionals ap- plied to solids”, J. Chem. Phys. 124 (15), 154709 (Apr. 2006), doi:10.1063/1.2187006. 43 J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, “En- ergy band gaps and lattice parameters evaluated with the Heyd- Scuseria-Ernzerhof screened hybrid functional”, J. Chem. Phys. 123 (17), 174101 (Oct. 2005), doi:10.1063/1.2085170. 26 A. Jorio, R. Saito, J. H. Hafner, C. M. Lieber, M. Hunter, T. Mc- Clure, G. Dresselhaus, and M. S. Dresselhaus, “Structural (n, m) determination of isolated single-wall carbon nanotubes by reso- nant raman scattering”, Phys. Rev. Lett. 86 (6), 1118 (Feb. 2001), doi:10.1103/PhysRevLett.86.1118. 25 Y.-G. Yoon, M. S. C. Mazzoni, H. J. Choi, J. Ihm, and S. G. Louie, “Structural deformation and intertube conductance of crossed car- bon nanotube junctions”, Phys. Rev. Lett. 86 (4), 688 (Jan. 2001), doi:10.1103/PhysRevLett.86.688. 24 M. S. Fuhrer, J. Nyg˚ard, L. Shih, M. Forero, Y.-G. Yoon, M. S. C. Mazzoni, H. J. Choi, J. Ihm, S. G. Louie, A. Zettl, and P. L. McEuen, “Crossed nanotube junctions”, Science 288 (5465), 494 (Apr. 2000), doi:10.1126/science.288.5465.494. 23 P. C. P. Watts, W.-K. Hsu, H. W. Kronto, and D. R. M. Walton, “Are bulk defective carbon nanotubes less electrically conduct- ing?”, Nano Lett. 3 (4), 549 (Mar. 2003), doi:10.1021/nl034028v. 22 P. C. P. Watts, N. Mureau, Z. Tang, Y. Miyajima, J. D. Carey, and S. R. P. Silva, “The importance of oxygen-containing defects on carbon nanotubes for the detection of polar and non-polar vapours through hydrogen bond formation”, Nanotechnology 18 (17), 175701 (May 2007), doi:10.1088/0957-4484/18/17/175701. 21 S. Peng and K. Cho, “Ab initio study of doped car- bon nanotubes sensors”, Nano Lett. 3 (4), 513 (Mar. 2003), doi:10.1021/nl034064u.