Changes in the electronic structures of a single sheet of sashlike polydiacetylene atomic sash upon structural transformations

Journal of Physical Chemistry C

Volumn 115, Issue 19, 2011, Pages 9518-9525

  Suhara, Masanori ^a   Ozaki, Hiroyuki ^a   Endo, Osamu ^a   Ishida, Toshimasa ^b   Katagiri, Hideki ^c   Egawa, Toru ^d   Katouda, Michio ^e  

^a TOKYO UNIVERSITY OF AGRICULTURE AND TECHNOLOGY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^d KITASATO UNIVERSITY   (Japan)

^e INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL CHAIN; CARBON ATOMS; COMMON PLANE; FIRST-PRINCIPLES CALCULATION; GEOMETRIC STRUCTURE; HOMO-LUMO ENERGY GAP; LOW TEMPERATURES; PERIODIC BOUNDARY CONDITIONS; POLYDIACETYLENES; RISING TEMPERATURES; SIMPLIFIED MODELS; STABLE CONFORMERS; STM IMAGES; STRUCTURAL TRANSFORMATION;

ACETYLENE; CALCULATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OPTIMIZATION; WINDOWS;

ATOMS;

EID: 79956122421     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109822j     Document Type: Article

References (42)

1. Wegner, G. Makromol. Chem. 1970, 134, 219-229
2. Cantow, H. -J., Ed. Polydiacetylenes, Advances in Polymer Science 63; Springer-Verlag: Berlin, 1984.
3. Tieke, B.; Lieser, G.; Wegner, G. J. Polym. Sci. Polym. Chem. Ed. 1979, 17, 1631-1644
4. Batchelder, D. N.; Evans, S. D.; Freeman, T. L.; Häussling, L.; Ringsdorf, H.; Wold, H. J. Am. Chem. Soc. 1994, 116, 1050-1053
5. Halwa, H. S., Ed. Handbook of Organic Conductive Molecules and Polymers; John Wiley: New York, 1998.
6. Skotheim, T. A.; Reynolds, J. R., Ed. Conjugated Polymers Theory, Synthesis, Properties, and Characterization; CRC Press: Boca Raton, 2007.
7. Carpick, R. W.; Sasaki, D. Y.; Markus, M. S.; Eriksson, M. A.; Burns, A. R. J. Phys.: Condens. Matter 2004, 16, R679-R697
8. Tanaka, H.; Gomez, M. A.; Tonelli, A. E.; Thakur, M. Macromolecules 1989, 22, 1208-1215
9. Beckman, H. W.; Rubner, M. F. Macromolecules 1993, 26, 5192-5197
10. Katagiri, H.; Shimoi, Y.; Abe, S. Chem. Phys. 2004, 306, 191-200 and references therein.
11. Filhol, J.-S.; Deshamps, J.; Dutremez, S. G.; Boury, B.; Barisien, T.; Legrand, L.; Schott, M. J. Am. Chem. Soc. 2009, 131, 6976-6988
12. Katagiri, H.; Shimoi, Y.; Abe, S. Phase Trans. 2002, 75, 879-885
13. Harada, Y.; Masuda, S.; Ozaki, H. Chem. Rev. 1997, 97, 1897-1952
14. Ozaki, H.; Harada, Y. J. Am. Chem. Soc. 1990, 112, 5735-5740
15. Giancarlo, L. C.; Flynn, G. W. Annu. Rev. Phys. Chem. 1998, 49, 297-336
16. De Feyter, S.; De Sehryver, F. C. Chem. Soc. Rev. 2003, 32, 139-150
17. Ozaki, H.; Funaki, T.; Mazaki, Y.; Masuda, S.; Harada, Y. J. Am. Chem. Soc. 1995, 117, 5596-5597
18. Ozaki, H. J. Electron Spectrosc. Relat. Phenom. 1995, 76, 377-382
19. Ozaki, H.; Magara, T.; Mazaki, Y. J. Electron Spectrosc. Relat. Phenom. 1998, 88-91, 867-873
20. Irie, S.; Isoda, S.; Kobayashi, T.; Ozaki, H.; Mazaki, Y. Probe Microsc. 2000, 2, 1-9
21. Endo, O.; Ootsubo, H.; Toda, N.; Suhara, M.; Ozaki, H.; Mazaki, Y. J. Am. Chem. Soc. 2004, 126, 9894-9895
22. Endo, O.; Suhara, M.; Ozaki, H.; Mazaki, Y. e-J. Surf. Sci. Nanotech. 2005, 3, 470-472
23. Okawa, Y.; Aono, M. Nature 2001, 409, 683-684
24. Miura, A.; De Feyter, S.; Abdel-Mottaleb, M. M. S.; Gesquière, A.; Grim, P. C. M.; Moessner, G.; Sieffert, M.; Klapper, M.; Müllen, K.; De Schryver, F. C. Langmuir 2003, 19, 6474-6482
25. Endo, O.; Sera, T.; Suhara, M.; Ozaki, H.; Mazaki, Y. J. Phys.: Conf. Ser. 2008, 100, 052058
26. Endo, O.; Furuta, T.; Ozaki, H.; Sonoyama, M.; Mazaki, Y. J. Phys. Chem. B 2006, 110, 13100-13106
27. Endo, O.; Furuta, T.; Ozaki, H.; Mazaki, Y. Surf. Sci. 2008, 602, 399-404
28. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
29. Kohn, W.; Sham, L. D. Phys. Rev. A 1965, 140, 1133-1138
30. Okawa, Y.; Takajo, D.; Tsukamoto, S.; Hasegawa, T.; Aono, M. Soft Matter 2008, 4, 1041-1047
31. δ) are negative for the AS-I structure in Figure 2 (a) (see the Newman projection in Figure 3 (b) as well). However, we omit in this paper the minus signs for simplicity.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
33. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
34. Lee, C.; Yang, W.; Parr., R. G. Phys. Rev. B 1988, 37, 785-789
35. Though the hybrid density functional B3LYP (37) is widely used, computation with B3LYP is more time-consuming than that with the pure functional BLYP. Since the former failed to yield optimized geometries for larger n, we chose the latter to make our optimizations feasible.
36. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
37. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
38. Endo, O.; Toda, N.; Ozaki, H.; Mazaki, Y. Surf. Sci. 2003, 545, 41-46
39. McGonigal, G. C.; Bernhardt, R. H.; Thomson, D. J. Appl. Phys. Lett. 1990, 57, 28-30
40. Rabe, J. P.; Buchholtz, S. Science 1991, 253, 424-427
41. Hibino, M.; Sumi, A.; Hatta, I. Jpn. J. Appl. Phys. 1995, 34, 610-614
42. Takajo, D.; Fujiwara, E.; Irie, S.; Nemoto, T.; Isoda, S.; Ozaki, H.; Toda, N.; Tomii, S.; Magara, T.; Mazaki, Y.; Yamamoto, G. J. Cryst. Growth 2002, 237-239, 2071-2075