Energy minimization of single-walled titanium oxide nanotubes

ACS Nano

Volumn 3, Issue 11, 2009, Pages 3401-3412

  Hart, Judy N ^a,c   Parker, Stephen C ^b   Lapkin, Alexei A ^a  

^a University of Bath   (United Kingdom)

^b University of Bath Claverton Down   (United Kingdom)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Energy minimization; Nanotubes trititanate; Titanium oxide

Indexed keywords

ATOMISTIC SIMULATIONS; BORN MODEL; CHIRAL NANOTUBE; ENERGY MINIMIZATION; INTERATOMIC POTENTIAL; LOW WATER; NANOTUBE DIAMETERS; RELATIVE STABILITIES; SINGLE-WALLED; TITANIUM OXIDE NANOTUBES; TOTAL INTERACTION ENERGY;

OPTIMIZATION; TITANIUM; TITANIUM DIOXIDE; TITANIUM OXIDES;

NANOTUBES;

EID: 73249130986     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn900723f     Document Type: Article

References (24)

1. 2 Nanotubes. J. Phys. Chem. B 2005, 709,19422-19427.
2. 2 Nanotubes. Inorg. Chem. 2005,44,4124-4126.
3. 2 Nanotube Catalysts. Catal. Lett. 2004,98, 61 66.
4. Adachi, M.; Murata, Y.; Okada, I.; Yoshikawa, S. Formation of Titania Nanotubes and Applications for Dye-Sensitized Solar Cells. J. Electrochem. Soc. 2003, 150, G488-G493.
5. Kasuga, T.; Hiramatsu, M.; Hoson, A.; Sekino, T.; Niihara, K. Titania Nanotubes Prepared by Chemical Processing. Adv. Mater. 1999, 11, 1307-1311.
6. Chen, Q.; Zhou, W. Z.; Du, G. H.; Peng, L. M. Trititanate Nanotubes Made via a Single Alkali Treatment. Adv. Mater. 2002 14, 1208-1211.
7. Ma, R. Z.; Bando, Y.; Sasaki, T. Nanotubes of Lepidocrocite Titanates. Chem. Phys. Lett. 2003,380,577-582.
8. Du, G. H.; Chen, Q.; Che, R. C.; Yuan, Z. Y.; Peng, L. M. Preparation and Structure Analysis of Titanium Oxide Nanotubes. Appl. Phys. Lett. 2001 79,3702-3704.
9. Ou, H.-H.; Lo, S.-L. Review of Titania Nanotubes Synthesized via the Hydrothermal Treatment: Fabrication, Modification, and Application. Sep. Purif.Technol. 2007 58, 179-191.
10. Chen, Q.; Du, G. H.; Zhang, S.; Peng, L. M. The Structure of Trititanate Nanotubes. Acta Crystallogr. 2002 B58, 587-593.
11. Kasuga, T.; Hiramatsu, M.; Hoson, A.; Sekino, T.; Niihara, K. Formation of Titanium Oxide Nanotube. Langmuir 1998 14, 3160-3163.
12. Wang, W. Z.; Varghese, O. K.; Paulose, M.; Grimes, C. A.; Wang, Q. L.; Dickey, E. C. A Study on the Growth and Structure of Titania Nanotubes. J. Mater. Res. 2004 19, 417-422.
13. Bavykin, D. V.; Friedrich, J. M.; Walsh, F. C. Protonated Titanates and Titanium Dioxide Nanostructured Materials: Synthesis, Properties and Applications. Adv. Mater. 2006 18, 2807-2824.
14. Watson, G. W.; Kelsey, E. T.; de Leeuw, N. H.; Harris, D. J.; Parker, S. C. Atomistic Simulation of Dislocations, Surfaces and Interfaces in MgO. J. Chem. Soc., Faraday Trans. 1996 92,433-438.
15. 2(B) from Layered Titanates. J. Solid State Chem. 1992 101, 275-295.
16. Howard, C. J.; Sabine, T. M.; Dickson, F. Structural and Thermal Parameters for Rutile and Anatase. Acta Crystallogr. 1991 B47, 462-468.
17. Kresse, G.; Fürtmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set. Comput. Mater. Sci. 1996 6,15-50.
18. Kresse, G.; Fürtmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev.1996 54,11169-11186.
19. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals. Phys. Rev. 1993 47,558-561.
20. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous- Semiconductor Transition in Germanium. Phys. Rev. B 1994 49, 14251-14269.
21. 2. J. Phys. Chem. B 2006 110, 9995-10001.
22. Lin, Z.; Gilbert, B.; Liu, Q.; Ren, G.; Huang, F. A Thermodynamically Stable Nanophase Material. J.Am. Chem. Soc. 2006 128, 6126-6131.
23. 2 Nanostructures. Phys. Status Solidi B 2005 242, 1361-1370.
24. Fletcher, D. A.; McMeeking, R. F.; Parkin, D. The United Kingdom Chemical Database Service. J. Chem. Inf. Comput. Sci. 1996 36,746-749.