First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7

• Autorzy: Yongliang An , Zhonghua Li , Hongping Xiang , Yongjiang Huang , Jun Shen
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

semiconductors; density functional theory; electronic structure; bonding property

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 6
• Strony: 1488-1492

Daty

wydano

2011-12-01

online

2011-10-15

Twórcy

autor

Yongliang An

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China

autor

Zhonghua Li

• Key Laboratory of Micro-Systems and Micro-Structures Manufacturing, Ministry of Education, Harbin Institute of Technology, Harbin, 150001, China

autor

Hongping Xiang

• Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, P.O. Box 3049, 67653, Kaiserslautern, Germany

autor

Yongjiang Huang

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China

autor

Jun Shen

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China,

Bibliografia

• [1] A. L. Sauvet, S. Baliteau, C. Lopez, P. Fabry, J. Solid State Chem. 177, 4508 (2004) http://dx.doi.org/10.1016/j.jssc.2004.09.008[Crossref]
• [2] J. Y. Tsai, J. H. Chao, C. H. Lin, J. Mol. Catal. A-Chem. 298, 115 (2009) http://dx.doi.org/10.1016/j.molcata.2008.10.019[Crossref]
• [3] N. Miyamoto, K. Kuroda, M. Ogawa, J. Mater. Chem. 14, 165 (2004) http://dx.doi.org/10.1039/b308800f[Crossref]
• [4] J. Suetake, A. Y. Nosaka, K. Hodouchi, H. Matsubara, Y. Nosaka, J. Phys. Chem. C 112, 18474 (2008)
• [5] H. Zhang, X. P. Gao, G. R. Li, T. Y. Yan, H. Y. Zhu, Electrochim. Acta 53, 7061 (2008) http://dx.doi.org/10.1016/j.electacta.2008.05.036[Crossref]
• [6] I. Becker, I. Hofmann, F. A. Muller, J. Eur. Ceram. Soc. 27, 4547 (2007) http://dx.doi.org/10.1016/j.jeurceramsoc.2007.03.024[Crossref]
• [7] Y Y. Zhang et al., Sensor Actuat. B-Chem 135, 317 (2008) http://dx.doi.org/10.1016/j.snb.2008.08.042[Crossref]
• [8] J. Yang, D. Li, X. Wang, X. J. Yang, L. Lu, J. Mater. Sci. 38, 2907 (2003) http://dx.doi.org/10.1023/A:1024401006582[Crossref]
• [9] S. Baliteau, A. L. Sauvet, C. Lopez, P. Fabry, Solid State Ionics 178, 1517 (2007) http://dx.doi.org/10.1016/j.ssi.2007.09.002[Crossref]
• [10] M. D. Wei, Z.M. Qi, M. Ichihara, I. Honma, H. S. Zhou, J. Nanosci. Nanotechno. 7, 1065 (2007) http://dx.doi.org/10.1166/jnn.2007.404[Crossref]
• [11] E. Morgado et al., Solid State Sci. 8, 888 (2006) http://dx.doi.org/10.1016/j.solidstatesciences.2006.02.039[Crossref]
• [12] W. P. Chen, X. Y. Guo, S. L. Zhang, Z. S. Jin, J. Nanopart. Res. 9, 1173 (2007) http://dx.doi.org/10.1007/s11051-006-9190-6[Crossref]
• [13] S. Sreekantan, L. C. Wei, J. Alloy Compd. 490, 436 (2010) http://dx.doi.org/10.1016/j.jallcom.2009.10.030[Crossref]
• [14] Z. W. Tang, L. Q. Zhou, L. Yang, F. Wang, J. Alloy. Compd. 481, 704 (2009) http://dx.doi.org/10.1016/j.jallcom.2009.03.077[Crossref]
• [15] T. Kasuga, M. Hiramatsu, A. Hoson, T. Sekino, K. Niihara, Langmuir 14, 3160 (1998) http://dx.doi.org/10.1021/la9713816[Crossref]
• [16] K. Chiba, N. Kijima, Y. Takahashi, Y. Idemoto, J. Akimoto, Solid State Ionics 178, 1725 (2008) http://dx.doi.org/10.1016/j.ssi.2007.11.004[Crossref]
• [17] L. M. Nunes, A. G. de Souza, R. F. de Farias, J. Alloy. Compd. 319, 94 (2001) http://dx.doi.org/10.1016/S0925-8388(00)01414-6[Crossref]
• [18] X.M. Sun, Y. D. Li, Chem-Eur. J. 9, 2229 (2003) http://dx.doi.org/10.1002/chem.200204394[Crossref]
• [19] D. Maurya, P. Chand, J. Alloy. Compd. 459, 418 (2008) http://dx.doi.org/10.1016/j.jallcom.2007.04.279[Crossref]
• [20] M. Mori, Y. Kumagai, K. Matsunaga, I. Tanaka, Phys. Rev. B 79, 144117 (2009) http://dx.doi.org/10.1103/PhysRevB.79.144117[Crossref]
• [21] P. Umek et al., J. Phys. Chem. C 112, 15311 (2008) http://dx.doi.org/10.1021/jp805005k[Crossref]
• [22] C. Díaz-Guerra, P. Umek, A. Gloter, J. Piqueras, J. Phys. Chem. C 114, 8192 (2010) http://dx.doi.org/10.1021/jp1005132[Crossref]
• [23] X. G. Xu, X. Ding, Q. Chen, L. M. Peng, Phys. Rev. B 75, 035423 (2007) http://dx.doi.org/10.1103/PhysRevB.75.035423[Crossref]
• [24] H. Zhang, H. Wu, Phys. Status Solidi B 245, 37 (2008) http://dx.doi.org/10.1002/pssb.200743050[Crossref]
• [25] S. J. Clark et al., Z. Kristallogr. 220, 567 (2005) http://dx.doi.org/10.1524/zkri.220.5.567.65075[Crossref]
• [26] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
• [27] D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) http://dx.doi.org/10.1103/PhysRevB.41.7892[Crossref]
• [28] S. Andersson, A. D. Wadsley, Acta Crystallogr. 14, 1245 (1961) http://dx.doi.org/10.1107/S0365110X61003636[Crossref]
• [29] Z. Zhang et al., Dalton T. 39, 711 (2010) http://dx.doi.org/10.1039/b915699b[Crossref]
• [30] S. Zhang et al., Phys Rev. Lett. 91, 256103 (2003) http://dx.doi.org/10.1103/PhysRevLett.91.256103[Crossref]

Identyfikatory

DOI

10.2478/s11534-011-0072-x