Crystal orbital study on carbon chains encapsulated in armchair carbon nanotubes with various diameters

Carbon

Volumn 46, Issue 2, 2008, Pages 276-284

  Wang, Yang ^a   Huang, Yuanhe ^b   Yang, Baohua ^b   Liu, Ruozhuang ^b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; ELASTIC MODULI; ELECTRONIC PROPERTIES; NANOWIRES;

CARBON ATOMS; CARBON CHAINS;

CARBON NANOTUBES;

EID: 39149111202     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2007.11.043     Document Type: Article

References (48)

1. Iijima S. Helical microtubules of graphitic carbon. Nature 354 6348 (1991) 56-58
2. Duclaux L. Review of the doping of carbon nanotubes (multiwalled and single-walled). Carbon 40 10 (2002) 1751-1764
3. Monthioux M. Filling single-wall carbon nanotubes. Carbon 40 10 (2002) 1809-1823
4. Ciraci S., Dag S., Yildirim T., Gulseren O., and Senger R.T. Functionalized carbon nanotubes and device applications. J Phys: Condens Matter 16 29 (2004) R901-R960
5. Wang Z.X., Ke X.Z., Zhu Z.Y., Zhang F.S., Ruan M.L., and Yang J.Q. Carbon-atom chain formation in the core of nanotubes. Phys Rev B 61 4 (2000) R2472-R2474
6. Zhao X.L., Ando Y., Liu Y., Jinno M., and Suzuki T. Carbon nanowire made of a long linear carbon chain inserted inside a multiwalled carbon nanotube. Phys Rev Lett 90 18 (2003) 187401-1-187401-4
7. 2 polyyne molecules inside. Chem Phys Lett 428 4-6 (2006) 356-360
8. 2 (n = 4-6) encapsulated in single-wall carbon nanotubes. J Phys Chem C 111 13 (2007) 5178-5183
9. Liu H., Dong J.M., and Wan X.G. Dependence of in-tube carbon chain on the radius and helicity of single-wall carbon nanotubes. Chin Phys Lett 19 1 (2002) 98-100
10. Liu Y., Jones R.O., Zhao X.L., and Ando Y. Carbon species confined inside carbon nanotubes: a density functional study. Phys Rev B 68 12 (2003) 125413-1-125413-7
11. Rusznyák A., Zólyomi V., Kürti J., Yang S., and Kertesz M. Bond-length alternation and charge transfer in a linear carbon chain encapsulated within a single-walled carbon nanotube. Phys Rev B 72 15 (2005) 155420-1-155420-6
12. Wang Y., Huang Y.H., Yang B.H., and Liu R.Z. Structural and electronic properties of carbon nanowires made of linear carbon chains enclosed inside zigzag carbon nanotubes. Carbon 44 3 (2006) 456-462
13. Guo Z.X., Ding J.W., Xiao Y., and Mao Y.L. Lattice dynamics of carbon chain inside a carbon nanotube. J Phys Chem B 110 43 (2006) 21803-21807
14. Wu G., and Dong J. Anomalous heat conduction in a carbon nanowire: molecular dynamics calculations. Phys Rev B 71 11 (2005) 115410-1-115410-7
15. Yang X., and Dong J. Ferromagnetism of an all-carbon composite composed of a carbon nanowire inside a single-walled carbon nanotube. Appl Phys Lett 86 16 (2005) 163105-1-163105-3
16. Chen J.W., Yang L.F., Yang H.T., and Dong J.M. Electronic and transport properties of a carbon-atom chain in the core of semiconducting carbon nanotubes. Phys Lett A 316 1-2 (2003) 101-106
17. Hughbanks T., and Hoffmann R. Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems. J Am Chem Soc 105 11 (1983) 3528-3537
18. Zhao X., Liu Y., Inoue S., Suzuki T., Jones R.O., and Ando Y. Smallest carbon nanotube is 3 Å in diameter. Phys Rev Lett 92 12 (2004) 125502-1-125502-3
19. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 77 18 (1996) 3865-3868
20. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. [Erratum]. Phys Rev Lett 78 7 (1997) 1396
21. Zhang Y., and Yang W. Comment on "Generalized gradient approximation made simple". Phys Rev Lett 80 4 (1998) 890
22. Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N.M., et al. CRYSTAL2003 Users Manual (2003), University of Torino, Torino
23. Tongay S., Senger R.T., Dag S., and Ciraci S. Ab-initio electron transport calculations of carbon based string structures. Phys Rev Lett 93 13 (2004) 136404-1-136404-2
24. Tongay S., Dag S., Durgun E., Senger R.T., and Ciraci S. Atomic and electronic structure of carbon strings. J Phys: Condens Matter 17 25 (2005) 3823-3836
25. Hogeveen H., and Kwant P.W. Pyramidal mono- and dications: bridge between organic and organometallic chemistry. Acc Chem Res 8 12 (1975) 413-420
26. n. J Am Chem Soc 105 18 (1983) 5930-5932
27. Exner K., and Schleyer P.V. Planar hexacoordinate carbon: a viable possibility. Science 290 5498 (2000) 1937-1940
28. Minkin V.I., Minyaev R.M., and Hoffmann R. Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination. Russ Chem Rev 71 11 (2002) 869-892
29. Minkin V.I., and Minyaev R.M. Hypercoordinate carbon in polyhedral organic structure. Mendeleev Commun 2 (2004) 43-46
30. Minyaev R.M., Minkin V.I., Gribanova T.N., and Starikov A.G. A hydrocarbon dication with nonplanar hexacoordinated carbon. Mendeleev Commun 2 (2004) 47-48
31. Wang Y., Huang Y.H., and Liu R.Z. Hexa- and octacoordinate carbon in hydrocarbon cages: theoretical design and characterization. Chem Eur J 12 13 (2006) 3610-3616
32. Wang Y., Huang Y.H., and Liu R.Z. Squeezing carbon dimers into the smallest fullerenes: DFT prediction of new carbon clusters containing double hypercoordinate carbons. J Mol Struct: THEOCHEM 775 1-3 (2006) 61-65
33. Handschuh H., Gantefor G., Kessler B., Bechthold P.S., and Eberhardt W. Stable configurations of carbon clusters: chains, rings, and fullerenes. Phys Rev Lett 74 7 (1995) 1095-1098
34. Hunsicker S., Jones R.O., and Ganteför G. Rings and chains in sulfur cluster anions S- to S9-: theory (simulated annealing) and experiment (photoelectron detachment). J Chem Phys 102 15 (1995) 5917-5936
35. Ando Y., Zhao X., Sugai T., and Kumar M. Growing carbon nanotubes. Mater Today 7 10 (2004) 22-29
36. Krishnan A., Dujardin E., Ebbesen T.W., Yianilos P.N., and Treacy M.M.J. Young's modulus of single-walled nanotubes. Phys Rev B 58 20 (1998) 14013-14019
37. Lu J.P. Elastic properties of carbon nanotubes and nanoropes. Phys Rev Lett 79 7 (1997) 1297-1300
38. Popov V.N., and Van Doren V.E. Elastic properties of single-walled carbon nanotubes. Phys Rev B 61 4 (2000) 3078-3084
39. 60-encapsulated zigzag nanotubes and lower size limit of carbon nanopeapods. Phys Rev B 68 12 (2003) 121402-1-121402-4
40. 36 encapsulated in zigzag single-wall carbon nanotubes. Chin Sci Bull 51 1 (2005) 25-30
41. Mulliken R.S. Electronic population analysis on LCAO-MO molecular wave functions. I. J Chem Phys 23 10 (1955) 1833-1846
42. Hoffmann R. A chemical and theoretical way to look at bonding on surfaces. Rev Mod Phys 60 3 (1988) 601-628
43. Orimoto Y., and Aoki Y. Ab initio through-space/bond interaction analysis of the long C-C bonds in Bi(anthracene-9,10-dimethylene) photoisomers. Int J Quantum Chem 86 5 (2002) 456-467
44. 2,5]pentane: a new type of cage compound of group 14 elements with an extremely long Ge-C bridge bond and an "umbrella-type configuration of a Ge Atom. J Am Chem Soc 124 34 (2002) 9962-9963
45. Li P.C., Wang T.S., Lee G.H., Liu Y.H., Wang Y., Chen C.T., et al. Theoretical study and X-ray determination of bianthrones: long C-C bond length and preferred gauche conformation. J Org Chem 67 23 (2002) 8002-8009
46. Kawai H., Takeda T., Fujiwara K., and Suzuki T. Short nonbond and long C-C bond in naphthalene-1,8-diylbis(10-methylacridinium) and the corresponding hexaphenylethane derivative: a new electrochromic pair exhibiting dynamic redox properties. Tetrahedron Lett 45 45 (2004) 8289-8293
47. Choi C.H., and Kertesz M. New interpretation of the valence tautomerism of 1,6-methano[10]annulenes and its application to fullerene derivatives. J Phys Chem A 102 19 (1998) 3429-3437
48. Huntley D.R., Markopoulos G., Donovan P.M., Scott L.T., and Hoffmann R. Squeezing C-C bonds. Angew Chem Int Ed 44 46 (2005) 7549-7553