Engineering of the electronic structures of metal-porphyrin tapes and metal-hexaphyrin tapes: A first-principles study

Chemical Physics

Volumn 369, Issue 2-3, 2010, Pages 66-70

  Gao, Guohua ^a   Kang, Hong Seok ^a  

^a Jeonju University   (South Korea)

Author keywords

Band structure; Density functional theory; Half metal; Porphyrin tapes

Indexed keywords

EID: 77950867754     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.02.007     Document Type: Article

References (32)

1. In: Dresselhaus M.S., Dresselhaus G., and Avouris P. (Eds). Carbon Nanotubes: Synthesis, Structure, Properties, and Applications (2000), Springer-Verlag, Heidelberg
2. Sun X.-H., Li C.-P., Wong W.-K., Wong N.-B., Lee C.-S., Lee S.T., and Teo B.-K. J. Am. Chem. Soc. 124 (2002) 14464
3. Geim A.K., and Novoselov K.S. Nat. Mater. 6 (2007) 183
4. Heersche H.B., Jarillo-Herrero P., Oostinga J.B., Vandersypen L.M.K., and Morpurgo A.F. Nature 446 (2007) 56
5. Tsefrikas V.M., and Scott L.T. Chem. Rev. 106 (2006) 4868
6. Tsuda A., and Osuka A. Science 293 (2001) 79
7. Tagami K., Tsukada M., Matsumoto T., and Kawai T. Phys. Rev. B 67 (2003) 245324
8. Cho H.S., Jeong D.H., Cho S., Kim D., Matsuzaki Y., Tanaka K., Tsuda A., and Osuka A. J. Am. Chem. Soc. 124 (2002) 14642
9. Kim D., and Osuka A. J. Phys. Chem. A 107 (2003) 8791
10. Ahn T.K., Kim K.S., Kim D.Y., Noh S.B., Aratani N., Ikeda C., Osuka A., and Kim D. J. Am. Chem. Soc. 128 (2006) 1700
11. Tsuda A., Nakamura Y., and Osuka A. Chem. Commun. (2003) 1096
12. Yoon M.-C., Noh S.B., Tsuda A., Nakamura Y., Osuka A., and Kim D. J. Am. Chem. Soc. 129 (2007) 10080
13. Arantai N., Cho H.S., Ahn T.K., Cho S., Kim D., Sumi H., and Osuka A. J. Am. Chem. Soc. (2003) 125 9668
14. Ghosh A. Acc. Chem. Res. 31 (1998) 189 also, see the references therein
15. Matsuzaki Y., Nogami A., Iwaki Y., Ohta N., Yoshida N., Aratani N., Osuka A., and Tanaka K. J. Phys. Chem. A 109 (2005) 703
16. Lee S.U., Belosludov R.V., Mizuseki H., and Kawazoe Y. Small 4 (2008) 962
17. Yamaguchi Y. J. Chem. Phys. 117 (2002) 9688
18. Nakanishi H., Miyamoto K., David M.Y., Dy E.S., Tanaka R., and Kasai H. J. Phys.: Condens. Matter 19 (2007) 365234
19. Nguyen T.Q., Escano M.C.S., Shimoji N., Nakanishi H., and Kasai H. Phys. Rev. B 77 (2008) 195307
20. Nguyen T.Q., Escano M.C.S., Tanaka R., Nakanishi H., and Kasai H. J. Phys. Soc. Jpn. 78 (2009) 014706
21. Weghorn S.J., Sessler J.L., Lynch V., Baumann T.F., and Sibert J.W. Inorg. Chem. 35 (1996) 1089
22. Shin J.-Y., Furuta H., Yoza K., Igarashi S., and Osuka A. J. Am. Chem. Soc. 123 (2001) 7190
23. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) RC558
24. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
25. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
26. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
27. For a better understanding, see Fig. 2 of Ref. [15] for the HOMO and the LUMO of dimers. We also want to mention that this feature is not affected by the fact that our PPTs have metal ions at the center instead of two hydrogen atoms. In short, 3d atomic orbitals of the metal ion do not constitute the valence band and conduction band. Also see Ref. [26] below.
28. As Fig. 2 shows, other d(Ni) orbitals, which constitute flat bands, also lie below the valence band or above the conduction band.
29. It is quite similar to that for TL Fe-PPT described in Fig. 2 of Ref. [17], in which the metal ion belongs to the same group as Ru in the periodic table. One minor difference is the relative position of the Fermi level for the majority spin channel.
30. yz(Ru).
31. The calculation for the HPH molecule is quite similar to that for the HPT. The only difference is that k-point sampling is done with the Γ-point only, since the molecule is not periodic in any direction.
32. Although most of the discussions given in this work will be qualitatively correct, band gaps may not be quantitatively correct due to the self-energy problem of the GGA. Likewise, half-metallicity of Ru-PPT may also need a further investigation using a more sophisticated method.