Structural and dynamic properties of (SiO2)6 silica nanostructures: A quantum molecular dynamics study

Journal of Physical Chemistry A

Volumn 111, Issue 16, 2007, Pages 3132-3136

  Zhong, Aiguo ^a   Rong, Chunying ^b   Liu, Shubin ^b,c  

^a TAIZHOU UNIVERSITY   (China)

^b HUNAN NORMAL UNIVERSITY   (China)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROFUGALITY INDICES; ENERGY COMPONENT ANALYSIS; GLOBAL MINIMUM; MOLECULAR STABILITY;

COMPUTER SIMULATION; CORRELATION METHODS; COULOMB INTERACTIONS; HARDNESS; MOLECULAR DYNAMICS; SILICA;

NANOWIRES;

NANOMATERIAL; SILICON DIOXIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; QUANTUM THEORY; TIME;

COMPUTER SIMULATION; ELECTROSTATICS; MODELS, MOLECULAR; NANOSTRUCTURES; QUANTUM THEORY; SILICON DIOXIDE; TIME FACTORS;

EID: 34248380940     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0702200     Document Type: Article

References (39)

1. Huang, M.; Mao, S.; Feick, H.; Yan, H.; Wu, Y.; Kind, H.; Weber, E.; Russo, R.; Yang, P. Science 2001, 292, 1897.
2. Zhang, M.; Ciocan, E.; Bando, Y.; Wada, K.; Cheng, L. L.; Pirouz, P. Appl. Phys. Lett. 2002, 80, 491.
3. Tong, L.; Gattass, R. R.; Ashcom, J. B.; He, S.; Lou, J.; Shen, M.; Maxwell, I.; Mazur, E. Nature 2003, 426, 816.
4. Chen, J.-F.; Ding, H.-M.; Wang, J.-X.; Shao, L. Biomaterials 2004, 25, 723.
5. Harkless, J. A. W.; Stillinger, D. K.; Stillinger, F. H. J. Phys. Chem. 1996, 100, 1098.
6. Nayak, S. K.; Rao, B. K.; Khanna, S. N.; Jena, P. J. Chem. Phys. 1998, 109, 1245.
7. Chu, T. S.; Zhang, R. Q.; Cheung, H. F. J. Phys. Chem. B 2001, 105, 1705.
8. Flikkema, E.; Bromley, S. T. J. Phys. Chem. B 2004, 108, 9638.
9. Zhang, D. J.; Zhang, R. Q. J. Phys. Chem. B. 2006, 110, 1338.
10. Zhang, D.; Guo, G.; Liu, C.; Zhang, R. Q. J. Phys. Chem. B 2006, 110, 23633.
11. Bolton, K.; Hase, W. L.; Peshlherbe, G. H. Modern Methods for Multidimensional Dynamics Computation in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1998; p 143.
12. Schlegel, H. B. Bull. Korean Chem. Soc. 2003, 24, 1.
13. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
14. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
15. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801.
16. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
17. Parr, R. G.; Szentpaly, L. V.; Liu, S. B. J. Am. Chem. Soc. 1999, 105, 1922.
18. For, a review, see Chattaraj, P. K.; Sarkar, U.; Roy, D. R. Chem. Rev. 2006, 106, 2065.
19. Ayers, P. W.; Anderson, J. S. M.; Rodriguez, J. I.; Jawed, Z. Phys. Chem. Chem. Phys. 2005, 7, 1918.
20. Ayers, P. W.; Anderson, J. S. M.; Bartolotti, L. J. Int. J. Quantum Chem. 2005, 101, 520.
21. Roos, G.; Loverix, S.; Brosens, E.; Van Belle, K.; Wyns, L.; Geerlings, P.; Messens, J. ChemBioChem 2006, 7, 981.
22. Helgaker, T.; Uggerud, E.; Jensen, H. J. A. Chem. Phys. Lett. 1990, 173, 145.
23. Chen, W.; Hase, W. L.; Schlegel, H. B. Chem. Phys. Lett. 1994, 228, 436.
24. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
25. Schlegel, H. B.; Iyengar, S. S.; Li, X.; Millam, J. M.; Voth, G. A.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 2002, 117, 8694.
26. Liu, S. B.; Langenaeker, W. Theor. Chem. Acc. 2003, 110, 338.
27. Zhong, A. G.; Liu, S. B. J. Theor. Comp. Chem. 2005, 4, 833.
28. Rong, C.; Lian, S.; Yin, D.; Shen, B.; Zhong, A. G.; Bartolotti, L.; Liu, S. B. J. Chem. Phys. 2006, 125, 174102.
29. Iczkowski, R. P.; Margrave, J. L. J. Am. Chem. Soc. 1961, 83, 3547.
30. Mulliken, R. S. J. Chem. Phys. 1934, 2, 782.
31. Ayers, P. W.; Parr, R. G.; Pearson, R. G. J. Chem. Phys. 2006, 124, 194107.
32. Aprà E. et al NWChem. A Computational Chemistry Package for Parallel Computers, version 4.7; Pacific Northwest National Laboratory: Richland, WA, 2005.
33. Liu, S. B. J. Chem. Sci. 2005, 117, 477.
34. Frisch M. J. et al., Gaussian 03, Revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
35. Pearson, R. G. Chemical Hardness; Wiley-VCH: Weinheim, Germany, 1997.
36. Pearson, R. G. J. Chem. Educ. 1968, 45, 981.
37. Pearson, R. G. Acc. Chem. Res. 1993, 26, 250.
38. Pearson, R. G. J. Chem. Educ. 1999, 76, 267.
39. Rong, C.; Lian, S.; Yin, D.; Zhong, A. G.; Zhang, R. Q.; Liu, S. B. Chem. Phys. Lett. 2006, 434, 149.