Possibility of gas sensor using electronic transport properties of iron-porphyrin molecular junction system

Journal of Physical Chemistry C

Volumn 115, Issue 14, 2011, Pages 6886-6892

  Kondo, Hisashi ^a,b   Nara, Jun ^b   Ohno, Takahisa ^a,b  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC TRANSPORT PROPERTIES; FERMI ENERGY; GAS SENSORS; IRON-PORPHYRIN; MOLECULAR JUNCTION; TRANSMISSION SPECTRUMS;

ADSORPTION; CHEMICAL BONDS; LIGANDS; MOLECULAR MODELING; MOLECULAR ORBITALS; PORPHYRINS;

TRANSPORT PROPERTIES;

EID: 79953747609     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1087064     Document Type: Article

References (38)

1. Aviram, A.; Ratner, M. A. Chem. Phys. Lett. 1974, 29, 277
2. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature (London) 2000, 408, 541
3. Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384
4. Troisi, A.; Ratner, M. A. Small 2006, 2, 172
5. Tao, N. J. Nat. Nanotechnol. 2006, 1, 173
6. For example: Seker, F.; Meeker, K.; Kuech, T. F.; Ellis, A. B. Chem. Rev. 2000, 100, 2505
7. Kong, J.; Franklin, N. R.; Zhou, C.; Chapline, M. G.; Peng, S.; Cho, K.; Dai, H. Science 2000, 287, 622
8. Chen, R. J.; Zhang, Y.; Wang, D.; Dai, H. J. Am. Chem. Soc. 2001, 123, 3838
9. Besteman, K.; Lee, J.-O; Wiertz, F. G. M.; Heering, H. A.; Dekker, C. Nano Lett. 2003, 3, 727
10. Cui, Y.; Wei, Q.; Park, H.; Lieber, C. M. Science 2001, 293, 1289
11. Dolphin, D.; Felton, R. H. Acc. Chem. Res. 1974, 7, 26
12. Scheidt, W. R.; Reed, C. A. Chem. Rev. 1981, 81, 543
13. Nazin, G. V.; Qiu, X. H.; Ho, W. Science 2003, 302, 77
14. Chen, Y.; Prociuk, A.; Perrine, T.; Dunietz, B. D. Phys. Rev. B 2006, 74, 245320
15. Wang, N.; Liu, H.; Zhao, J.; Cui, Y.; Xu, Z.; Ye, Y.; Kiguchi, M.; Murakoshi, K. J. Phys. Chem. C 2009, 113, 7416
16. Salazar-Salinas, K.; Jauregui, L. A.; Kubli-Garfias, C.; Seminario, J. M. J. Chem. Phys. 2009, 130, 105101
17. Liu, H.; Xu, Z.; Wang, N.; Yu, C.; Gao, N.; Zhao, J.; Li, N. J. Chem. Phys. 2010, 132, 244702
18. Kondo, H.; Kino, H.; Nara, J.; Ohno, T. Appl. Surf. Sci. 2008, 254, 7985
19. Kondo, H.; Kino, H.; Nara, J.; Ozaki, T.; Ohno, T. Phys. Rev. B 2006, 73, 235323
20. Kondo, H.; Nara, J.; Kino, H.; Ohno, T. Jpn. J. Appl. Phys. 2008, 47, 4792
21. The transport properties are calculated by using ASCOT code. For the detail of this code, see ref 19.
22. Ozaki, T.; Kino, H.; Yu, J.; Han, M. J.; Kobayashi, N.; Ohfuti, M.; Ishii, F.; Ohwaki, T.; Weng, H.; Toyoda, M.; Terakura, K. Web site of OpenMX code; http://www.openmx-square.org/.
23. Ozaki, T. Phys. Rev. B 2003, 67, 155108
24. Ozaki, T.; Kino, H. Phys. Rev. B 2004, 69, 195113
25. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
26. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993
27. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425
28. Liao, M.-S.; Scheiner, S. J. Chem. Phys. 2002, 117, 205
29. Collman, J. P.; Hoard, J. L.; Kim, N.; Lang, G.; Reed, C. A. J. Am. Chem. Soc. 1975, 97, 2676
30. The electronic properties of molecules are calculated by using the OpenMX code. (21)
31. In the molecular system, the HS-FeP-SH is inserted between the Au electrodes after removing the H atoms from the SH groups. We have calculated the PDOS with respect to the MOs of S-FeP-S, instead of HS-FeP-SH. However, since the MOs of S-FeP-S have their counterpart MOs of HS-FeP-SH, we have assigned the PDOS to the counterpart MOs of HS-FeP-SH for convenience.
32. For example: Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J.-L.; Ordejón, P. Comput. Mater. Sci. 2003, 27, 151
33. Taylor, J.; Brandbyge, M.; Stokbro, K. Phys. Rev. Lett. 2002, 89, 138301
34. In general, detecting qualitative change, which corresponds to the increase or decrease in current here, is much more reliable than detecting quantitative change, which corresponds to the magnitude of the current difference. Therefore, we propose the selective sensor by measuring the qualitative change in current rather than that by measuring quantitative change in current.
35. These binding energies are calculated by using the OpenMX code, (21) in which norm-conserving pseudopotentials and PAO basis functions are used. We also calculated the binding energies using the VASP code (Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
36. 2, respectively. This result does not have any influence on the discussion of the binding properties of the ligand gases in the main text
37. Peng, S.; Cho, K.; Qi, P.; Dai, H. Chem. Phys. Lett. 2004, 387, 271
38. Kondo, H.; Kino, H.; Ohno, T. Phys. Rev. B 2005, 71, 115413