Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Journal of Chemical Physics

Volumn 135, Issue 19, 2011, Pages

  Cinquanta, Eugenio ^a,b   Ravagnan, Luca ^a   Castelli, Ivano Eligio ^a,c,f   Cataldo, Franco ^d,e   Manini, Nicola ^a,c   Onida, Giovanni ^a,c   Milani, Paolo ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

^c European Theoretical Spectroscopy Facility (ETSF)   (Italy)

^d Actinium Chemical Research   (Italy)

^e INAF OSSERVATORIO ASTROFISICO DI CATANIA   (Italy)

^f TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CARBON CHAINS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; FTIR SPECTROSCOPY; MODEL SYSTEM; MULTIWAVELENGTH; ORGANIC STRUCTURES; RESONANT RAMAN; SYSTEMATIC INVESTIGATIONS; VIBRATIONAL PROPERTIES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; NAPHTHALENE; ULTRAVIOLET SPECTROSCOPY; ULTRAVIOLET VISIBLE SPECTROSCOPY;

CARBON;

CARBON; NAPHTHALENE DERIVATIVE; POLYACETYLENE DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; VIBRATION;

CARBON; NAPHTHALENES; POLYACETYLENES; QUANTUM THEORY; VIBRATION;

EID: 81855225392     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3660211     Document Type: Article

References (50)

1. L. Ravagnan, N. Manini, E. Cinquanta, G. Onida, D. Sangalli, C. Motta, M. Devetta, A. Bordoni, P. Piseri, and P. Milani, Phys. Rev. Lett. 102, 245502 (2009). 10.1103/PhysRevLett.102.245502
2. B. Akdim, ACS Nano 5, 1769 (2011). 10.1021/nn102403j
3. G. H. Herbig, Annu. Rev. Astron. Astrophys. 33, 19 (1995). 10.1146/annurev.aa.33.090195.000315
4. L. J. Allamandola, D. M. Hudgins, C. W. Bauschlicher Jr., and S. R. Langhoff, Astron. Astrophys. 352, 659 (1999).
5. T. P. Snow, Spectrochim. Acta, Part A 57, 615 (2001). 10.1016/S1386-1425(00)00432-7
6. S. Kwok, Astrophys. Space Sci. 319, 5 (2009). 10.1007/s10509-008-9965-6
7. J. Cami, J. B.-Salas, E. Peeters, and S. E. Malek, Science 329, 1180 (2010). 10.1126/science.1192035
8. P. Ehrenfreund and B. H. Foing, Science 329, 1159 (2010). 10.1126/science.1194855
9. C. H. Jin, L. Haiping, P. Lianmao, K. Suenaga, and S. Iijima, Phys. Rev. Lett. 102, 205501 (2009). 10.1103/PhysRevLett.102.205501
10. A. Hu, M. Rybachuk, Q. B. Lu, and W. W. Duley, Appl. Phys. Lett. 91, 131906 (2007). 10.1063/1.2793628
11. L. Ravagnan, F. Siviero, C. Lenardi, P. Piseri, E. Berborini, P. Milani, C. S. Casari, A. Li Bassi, and C. E. Bottani, Phys. Rev. Lett. 89, 285506 (2002). 10.1103/PhysRevLett.89.285506
12. C. S. Casari, A. Li Bassi, L. Ravagnan, F. Siviero, C. Lenardi, P. Piseri, G. Bongiorno, C. E. Bottani, and P. Milani, Phys. Rev. B 69, 075422 (2004). 10.1103/PhysRevB.69.075422
13. L. Ravagnan, P. Piseri, M. Bruzzi, S. Miglio, G. Bongiorno, A. Barsega, C. S. Casari, A. Li Bassi, C. Lenardi, Y. Yamaguchi, T. Wakabayashi, C. E. Bottani, and P. Milani, Phys. Rev. Lett. 98, 216103 (2007). 10.1103/PhysRevLett. 98.216103
14. B. Standley, W. Z. Bao, H. Zhanh, J. Bruck, C. N. Lau, and M. Bockrath, Nano Lett. 8, 3345 (2008). 10.1021/nl801774a
15. Y. Li, A. Sinitskii, and J. M. Tour, Nature Mater. 7, 966 (2008). 10.1038/nmat2331
16. X. Deng, Z. Zhang, J. Zhou, M. Qiu, and G. J. Tang, J. Chem. Phys. 132, 124107 (2010). 10.1063/1.3363894
17. M. G. Zeng, L. Shen, Y. Q. Cai, Z. D. Sha, and Y. P. Feng, Appl. Phys. Lett. 96, 042104 (2010). 10.1063/1.3299264
18. C. C. S. Liu, H. An, L. J. Guo, Z. Zeng, and X. Ju, J. Chem. Phys. 134, 024522 (2011). 10.1063/1.3526744
19. C. C. S. Liu, H. An, and Z. Zeng, Phys. Chem. Chem. Phys. 13, 2323 (2011). 10.1039/c0cp01745k
20. F. Cataldo, L. Ravagnan, E. Cinquanta, I. E. Castelli, N. Manini, G. Onida, and P. Milani, J. Phys. Chem. B 114, 14834 (2010). 10.1021/jp104863v
21. F. Cataldo, G. Angelini, O. Ursini, M. F. Tomassini, and C. S. Casari, J. Macromol. Sci., Pure Appl. Chem. 47, 739 (2010). 10.1080/10601325.2010.491749
22. P. Cadiot and W. Chodkiewicz, in Chemistry of Acetylenes, edited by, H. G. Viehe, (Marcel Dekker, New York, 1969), pp 597-647.
23. N. C. Craig and I. W. Levin, Appl. Spectrosc. 33, 475 (1979). 10.1366/0003702794925237
24. P. Hohenberg and W. Khon, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
25. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
26. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabri, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
27. D. Vanderbilt, Phys. Rev. B 41, 7892 (1999). 10.1103/PhysRevB.41.7892
28. F. Favot and A. D. Corso, Phys. Rev. B 60, 11427 (1999). 10.1103/PhysRevB.60.11427
29. J. P. Maier, Chem. Soc. Rev. 26, 21 (1997). 10.1039/cs9972600021
30. S. Akiyama, K. Nakasuji, K. Akashi, and M. Nakagawa, Tetrahedron Lett. 9, 1121 (1968). 10.1016/S0040-4039(01)98904-X
31. K. Nakasuji, S. Akiyama, K. Akashi, and M. Nakagawa, Bull. Chem. Soc. Jpn. 43, 3567 (1970). 10.1246/bcsj.43.3567
32. M. Nakagawa, S. Akiyama, K. Nakasuji, and K. Nishimoto, Tetrahedron 27, 5401 (1971). 10.1016/S0040-4020(01)91706-5
33. D. L. Gerrard and W. F. Maddams, Macromolecules 8 (1), 4 (1975). 10.1021/ma60043a012
34. Z. L. Wu, S. Dai, and S. H. Overbury, J. Phys. Chem. C 114, 412 (2010). 10.1021/jp9084876
35. See supplementary material at http://dx.doi.org/10.1063/1.3660211 E-JCPSA6-135-056142 for the pattern of longitudinal atomic displacements for the main Raman and Infrared active modes of dinaphthylpolyyne, as simulated by DFT-LSDA.
36. L. M. Malard, D. Nishide, L. G. Dias, R. B. Capaz, A. P. Gomes, A. Jorio, C. A. Achete, R. Saito, Y. Achiba, H. Shinohara, and M. A. Pimenta, Phys. Rev. B 76, 233412 (2007). 10.1103/PhysRevB.76.233412
37. M. Yildizhan, D. Fazzi, A. Milani, L. Brambilla, M. D. Zoppo, W. A. Chalifoux, R. R. Tykwinski, and G. Zerbi, J. Chem. Phys. 134, 124512 (2011). 10.1063/1.3571451
38. H. Tabata, M. Fuji, S. Hayashi, T. Doi, and T. Wakabayashi, Carbon 44, 3168 (2006). 10.1016/j.carbon.2006.07.004
39. T. Wakabayashi, T. Murakani, H. Nagayama, D. Nishide, H. Kataura, Y. Achiba, H. Tabata, S. Hayashi, and H. Shinohara, Eur. Phys. J. D 52, 79 (2009). 10.1140/epjd/e2009-00008-x
40. F. Shindo, Y. Bénilan, P. Chaquin, J. C. Guillemin, A. Jolly, and Fr. Raulin, J. Mol. Spectrosc. 210, 191 (2001). 10.1006/jmsp.2001.8459
41. A. Lucotti, M. Tommasini, D. Fazzi, M. Del Zoppo, W. A. Chalifoux, M. J. Ferguson, G. Zerbi, and R. R. Tykwinski, J. Am. Chem. Soc. 131, 4239 (2009). 10.1021/ja078198b
42. F. Favot and A. D. Corso, Phys. Rev. B 60, 11427 (1999). 10.1103/PhysRevB.60.11427
43. M. Lazzeri, C. Attaccalite, L. Witz, and F. Mauri, Phys. Rev. B 78, 081406 (2008). 10.1103/PhysRevB.78.081406
44. S. Ghosh, Intermetallics 17, 708 (2009). 10.1016/j.intermet.2009.02.011
45. M. Weimer, W. Hieringer, F. Sala, and A. Goerling, Chem. Phys. 309, 77 (2005). 10.1016/j.chemphys.2004.05.026
46. M. Bogana, L. Ravagnan, C. S. Casari, A. Zivelonghi, A. Baserga, A. Li Bassi, C. E. Bottani, S. Vinati, E. Salis, P. Piseri, E. Barborini, L. Colombo, and P. Milani, New J. Phys. 7, 81 (2005). 10.1088/1367-2630/7/1/081
47. Y. Yamaguchi, L. Colombo, P. Piseri, L. Ravagnan, and P. Milani, Phys. Rev. B 76, 134119 (2007). 10.1103/PhysRevB.76.134119
48. I. E. Castelli, N. Ferri, G. Onida, and N. Manini, Carbon sp chains in graphene nanoholes., J. Phys: Condens. Matter (in press).
49. Electronic preprint: arXiv:1109.6591.
50. C. Jger, H. Mutschke, T. Henning, and F. Huisken, EAS Publications Series 46, 293 (2011). 10.1051/eas/1146031