Density functional theory study of finite carbon chains

ACS Nano

Volumn 3, Issue 11, 2009, Pages 3788-3794

  Fan, XiaoFeng ^a   Liu, Lei ^a   Lin, Jian Yi ^b   Shen, ZeXiang ^a   Kuo, Jer Lai ^c  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^b INSTITUTE OF CHEMICAL AND ENGINEERING SCIENCES   (Singapore)

^c INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

Carbon chain; Carbon nanotube; Density functional theory; Infrared; Raman

Indexed keywords

BOND LENGTH ALTERNATION; CARBON CHAINS; CARBON NANOTUBE DENSITIES; CARBON NUMBER; CHAIN ATOMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DRIVING FORCES; END EFFECTS; EXPERIMENTAL OBSERVATION; LINEAR CARBON; RAMAN PEAK; STRUCTURAL CHARACTERISTICS; VIBRATIONAL PROPERTIES;

BOND LENGTH; DENSITY FUNCTIONAL THEORY;

CARBON NANOTUBES;

EID: 73349122935     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn901090e     Document Type: Article

References (48)

1. lijima, S. Helical Microtubules of Graphitic Carbon. Nature 1991, 354, 56-58.
2. Baughman, R. H.; Zakhidov, A. A.; de Heer, W. A. Carbon Nanotubes - The Route toward Applications. Science 2002, 297, 787-792.
3. Saito, R., Dresselhaus, G., Dresselhaus, M. S., Eds. Physical Properties of Carbon Nanotubes; Imperial College Press: London, 1998.
4. Tang, Z. K.; Zhang, L.; Wang, N.; Zhang, X. X.; Wen, G. H.; Li, G. D.; Wang, J. N.; Chan, C. T.; Sheng, P. Superconductivity in 4 Angstrom Single-Walled Carbon Nanotubes. Science 2001, 292, 2462-2465.
5. Dubay, O.; Kresse, G.; Kuzmany, H. Phonon Softening in Metallic Nanotubes by a Peierls Like Mechanism. Phys. Rev. Lett. 2002, 88, 235506.
6. Piscanec, S.; Lazzeri, M.; Robertson, J.; Ferrari, A. C.; Mauri, F. Optical Phonons in Carbon Nanotubes: Kohn Anomalies, Peierls Distortions, and Dynamic Effects. Phys. Rev. B 2007, 75, 035427.
7. Fouquet, M.; Telg, H.; Maultzsch, J.; Wu, Y.; Chandra, B.; Hone, J.; Heinz, T. F.; Thomsen, C. Longitudinal Optical Phonons in Metallic and Semiconducting Carbon Nanotubes. Phys. Rev. Lett. 2009, 102, 075501.
8. 3 Transformation. Phys. Rev. Lett. 1998, 81, 5868-5871.
9. Rinzler, A. G.; Hafner, J. H.; Nikolaev, P.; Nordlander, P.; Colbert, D. T.; Smalley, R. E.; Lou, L.; Kim, S. G.; Tománek, D. Unraveling Nanotubes: Field Emission from an Atomic Wire. Science 1995, 269, 1550-1553.
10. Lang, N. D.; Avouris, P. Oscillatory Conductance of Carbon-Atom Wires. Phys. Rev. Lett. 1998, 81, 3515-3518.
11. Yazdani, A.; Eigler, D. M.; Lang, N. D. Off-Resonance Conduction through Atomic Wires. Science 1996, 272, 1921-1924.
12. Anantram, M. P.; Léonard, F. Physics of Carbon Nanotube Electronic Devices. Rep. Prog. Phys. 2006, 69, 507-561.
13. Tomanek, D.; Schluter, M. A. Growth Regimes of Carbon Clusters. Phys. Rev. Lett. 1991, 67, 2331-2334.
14. 2n (2 ≤ n ≤ 16). I. Structure and Bonding in the Neutral Clusters. J. Chem. Phys. 1999, 110, 5189-5200.
15. 24: Chains, Rings, Bowls, Plates, and Cages. Phys. Rev. Lett. 1997, 79, 443-446.
16. 20 Clusters. J. Chem. Phys. 1998, 109, 9652-9655.
17. Baughman, R. H. Dangerously Seeking Linear Carbon. Science 2006, 312, 1009-1110.
18. Lagow, R. J.; Kampa, J. J.; Wei, H.-C.; Battle, S. L.; Genge, J. W.; Laude, D. A.; Harper, C. J.; Bau, R.; Stevens, R. C.; Haw, J. F.; Munson, E. Synthesis of Linear Acetylenic Carbon: The "sp" Carbon Allotrope. Science 1995, 267, 362-367.
19. Wang, Z.; Ke, X.; Zhu, Z.; Zhang, F.; Ruan, M.; Yang, J. Carbon-Atom Chain Formation in the Core of Nanotubes. Phys. Rev. B 2000, 61, R2472-R2474.
20. Zhao, X.; Ando, Y.; Liu, Y.; Jinno, M.; Suzuk, T. Carbon Nanowire Made of a Long Linear Carbon Chain Inserted Inside a Multiwalled Carbon Nanotube. Phys. Rev. Lett. 2003, 90, 187401.
21. Liu, Y.; Jones, R. O.; Zhao, X.; Ando, Y. Carbon Species Confined Inside Carbon Nanotubes: A Density Functional Study. Phys. Rev. B 2003, 68, 125413.
22. Rusznyák, A.; Zólyomi, V.; Kürti, J.; Yang, S.; Kertesz, M. Bond-Length Alternation and Charge Transfer in a Linear Carbon Chain Encapsulated within a Single-Walled Carbon Nanotube. Phys. Rev. B 2005, 72, 155420.
23. Milani, A.; Tommasini, M.; Zoppo, M. D.; Castiglioni, C.; Zerbi, G. Carbon Nanowires: Phonon and π-Electron Confinement. Phys. Rev. B 2006, 74, 153418.
24. Tongay, S.; Senger, R.; Dag, S.; Ciraci, S. Ab-Initio Electron Transport Calculations of Carbon Based String Structures. Phys. Rev. Lett. 2004, 93, 136404.
25. 2 Nanostructured Carbon. Phys. Rev. B 2008, 77, 195444.
26. n Clusters: Are They Acetylenic or Cumulenic? J. Phys. Chem. A 2008, 112, 146-151.
27. Milani, A.; Tommasini, M.; Zerbi, G. Carbynes Phonons: A Tight Binding Force Field. J. Chem. Phys. 2008, 128, 064501.
28. Troiani, H. E.; Miki-Yoshida, M.; Camacho-Bragado, G. A.; Marques, M. A. L.; Rubio, A.; Ascencio, J. A.; Jose-Yacaman, M. Direct Observation of the Mechanical Properties of Single-Walled Carbon Nanotubes and Their Junctions at the Atomic Level. Nano Lett. 2003, 3, 751-755.
29. Cazzanelli, E.; Castriota, M.; Caputi, L. S.; Cupolillo, A.; Giallombardo, C.; Papagno, L. High-Temperature Evolution of Linear Carbon Chains Inside Multiwalled Nanotubes. Phys. Rev. B 2007, 75, 121405(R).
30. Fantini, C.; Cruz, E.; Jorio, A.; Terrones, M.; Terrones, H.; Lier, G. V.; Charlier, J.-C.; Dresselhaus, M. S.; Saito, R.; Kim, Y. A.et al. Resonance Raman Study of Linear Carbon Chains Formed by the Heat Treatment of Double-Wall Carbon Nanotubes. Phys. Rev. B 2006, 73, 193408.
31. 2 Amorphous Carbon. Phys. Rev. Lett. 2007, 98, 216103.
32. 2 (n = 4-6) Encapsulated in Single-Wall Carbon Nanotubes. J. Phys. Chem. C 2007, 111, 5178-5183.
33. Lucotti, A.; Tommasini, M.; Fazzi, D.; Zoppo, M. D.; Chalifoux, W. A.; Ferguson, M. J.; Zerbi, G.; Tykwin, R. R. Evidence for Solution-State Nonlinearity of sp-Carbon Chains Based on IR and Raman Spectroscopy: Violation of Mutual Exclusion. J. Am. Chem. Soc. 2009, 131 4239-4244.
34. Jin, C.; Lan, H.; Peng, L.; Suenaga, K.; Iijima, S. Deriving Carbon Atomic Chains from Graphene. Phys. Rev. Lett. 2009, 102, 205501.
35. Jinno, M.; Bandow, S.; Ando, Y. Multiwalled Carbon Nanotubes Produced by Direct Current Arc Discharge in Hydrogen Gas. Chem. Phys. Lett. 2004, 398, 256-259.
36. -1 Raman Band. Chem. Phys. Lett. 2006, 418, 109-114.
37. Cupolillo, A.; Castriota, M.; Cazzanelli, E.; Caputi, L.; Giallombardo, C.; Mariotto, G.; Papagno, L. Second-Order Raman Scattering from Linear Carbon Chains Inside Multiwalled Carbon Nanotubes. J. Raman Spectrosc. 2008, 39, 147-152.
38. Karpfen, A. Ab Initio Studies on Polymers. I. The Linear Infinite Polyyne. J. Phys. C: Solid State Phys. 1979, 12, 3227-3237.
39. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
40. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
41. Delley, B. An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules. J. Chem. Phys. 1990, 92, 508-517.
42. 3 Approach. J. Chem. Phys. 2000, 113, 7756-7764.
43. Becke, A. D. A Multicenter Numerical Integration Scheme for Polyatomic Molecules. J. Chem. Phys. 1988, 88, 2547-2553.
44. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B 1988, 37, 785-789.
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C. et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
46. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
47. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys. Rev. B 1999, 59, 1758-1775.
48. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13, 5188-5192.