First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7
Tóm tắt
First-principles calculations of Na2Ti3O7 have been carried out with density-functional theory (DFT) and ultrasoft pseudopotentials. The electronic structure and bonding properties in layered Na2Ti3O7 have been studied through calculating band structure, density of states, electron density, electron density difference and Mulliken bond populations. The calculated results reveal that Na2Ti3O7 is a semiconductor with an indirect gap and exhibits both ionic and covalent characters. The stability of the (Ti3O7)2− layers is attributed to the covalent bonding of strong interactions between O 2p and Ti 3d orbitals. Furthermore, the O atoms located in the innerlayers interact more strongly with the neighboring Ti atoms than those in the interlayer regions. The ion-exchange property is due to the ionic bonding between the Na+ and (Ti3O7)2− layers, which can stabilize the interlayers of layered Na2Ti3O7 structure.
Tài liệu tham khảo
A. L. Sauvet, S. Baliteau, C. Lopez, P. Fabry, J. Solid State Chem. 177, 4508 (2004)
J. Y. Tsai, J. H. Chao, C. H. Lin, J. Mol. Catal. A-Chem. 298, 115 (2009)
N. Miyamoto, K. Kuroda, M. Ogawa, J. Mater. Chem. 14, 165 (2004)
J. Suetake, A. Y. Nosaka, K. Hodouchi, H. Matsubara, Y. Nosaka, J. Phys. Chem. C 112, 18474 (2008)
H. Zhang, X. P. Gao, G. R. Li, T. Y. Yan, H. Y. Zhu, Electrochim. Acta 53, 7061 (2008)
I. Becker, I. Hofmann, F. A. Muller, J. Eur. Ceram. Soc. 27, 4547 (2007)
Y Y. Zhang et al., Sensor Actuat. B-Chem 135, 317 (2008)
J. Yang, D. Li, X. Wang, X. J. Yang, L. Lu, J. Mater. Sci. 38, 2907 (2003)
S. Baliteau, A. L. Sauvet, C. Lopez, P. Fabry, Solid State Ionics 178, 1517 (2007)
M. D. Wei, Z.M. Qi, M. Ichihara, I. Honma, H. S. Zhou, J. Nanosci. Nanotechno. 7, 1065 (2007)
E. Morgado et al., Solid State Sci. 8, 888 (2006)
W. P. Chen, X. Y. Guo, S. L. Zhang, Z. S. Jin, J. Nanopart. Res. 9, 1173 (2007)
S. Sreekantan, L. C. Wei, J. Alloy Compd. 490, 436 (2010)
Z. W. Tang, L. Q. Zhou, L. Yang, F. Wang, J. Alloy. Compd. 481, 704 (2009)
T. Kasuga, M. Hiramatsu, A. Hoson, T. Sekino, K. Niihara, Langmuir 14, 3160 (1998)
K. Chiba, N. Kijima, Y. Takahashi, Y. Idemoto, J. Akimoto, Solid State Ionics 178, 1725 (2008)
L. M. Nunes, A. G. de Souza, R. F. de Farias, J. Alloy. Compd. 319, 94 (2001)
X.M. Sun, Y. D. Li, Chem-Eur. J. 9, 2229 (2003)
D. Maurya, P. Chand, J. Alloy. Compd. 459, 418 (2008)
M. Mori, Y. Kumagai, K. Matsunaga, I. Tanaka, Phys. Rev. B 79, 144117 (2009)
P. Umek et al., J. Phys. Chem. C 112, 15311 (2008)
C. Díaz-Guerra, P. Umek, A. Gloter, J. Piqueras, J. Phys. Chem. C 114, 8192 (2010)
X. G. Xu, X. Ding, Q. Chen, L. M. Peng, Phys. Rev. B 75, 035423 (2007)
H. Zhang, H. Wu, Phys. Status Solidi B 245, 37 (2008)
S. J. Clark et al., Z. Kristallogr. 220, 567 (2005)
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
S. Andersson, A. D. Wadsley, Acta Crystallogr. 14, 1245 (1961)
Z. Zhang et al., Dalton T. 39, 711 (2010)
S. Zhang et al., Phys Rev. Lett. 91, 256103 (2003)