Predictions of new crystalline states for assemblies of nanoparticles: Perovskite analogues and 3-D arrays of self-assembled nanowires

Nano Letters

Volumn 3, Issue 9, 2003, Pages 1183-1186

  Stucke, David P ^a   Crespi, Vincent H ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PEROVSKITE;

ALGORITHM; ARTICLE; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY; NANOPARTICLE; PREDICTION; STOICHIOMETRY;

EID: 0141573125     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl034230y     Document Type: Article

References (28)

1. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
2. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
3. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
4. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
5. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
6. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
7. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
8. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
9. Yin, Y.; Lu, Y.; Xia, Y. J. Am. Chem. Soc. 2001, 123, 771-772. Yin, Y.; Lu, Y.; Gates, B.; Xia Y. J. Am. Chem. Soc. 2001, 123, 8718-8729. Velikov, K. P.; Christova, C. G.; Dullens, R. P. A.; van Blaaderen, A. Science 2002, 296, 106-109. Jiang, P.; Bertone, J. F.; Colvin, V. L. Science 2001, 291, 453-457; Johnson, S. A.; Olliver, P. J.; Mallouk, T. E. Science 1999, 283, 963-965. Wu, H.; Thalladi, V. R.; Whitesides, S.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 14495-14502. Douglas, T.; Young, M. Adv. Mater. 1999, 11, 679-685. Yun, C. C.; Major, J. L.; Strouse, G. F.; Leon, R.; Noetzel, R.; Fafared, S.; Huffaker, D. Mater. Res. Soc. Symp. Proc. 2001, 642, J7.8. Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annu. Rev. Mater. Sci. 2000, 30, 545-610.
10. Deaven, D. M.; Ho, K. M. Phys. Rev. Lett. 1995, 75, 288-291. Ho, K. M.; Shvartsburg, A. A.; Pan, B.; Lu, Z.; Wang, C.; Wacker, J.; Fye, J. L.; Jarrold, M. Nature 1998, 392, 582-585. Morris, J. R.; Deaven, D. M.; Ho K. M. Phys. Rev. B 1996, 53, R1740-R1743.
11. Deaven, D. M.; Ho, K. M. Phys. Rev. Lett. 1995, 75, 288-291. Ho, K. M.; Shvartsburg, A. A.; Pan, B.; Lu, Z.; Wang, C.; Wacker, J.; Fye, J. L.; Jarrold, M. Nature 1998, 392, 582-585. Morris, J. R.; Deaven, D. M.; Ho K. M. Phys. Rev. B 1996, 53, R1740-R1743.
12. Deaven, D. M.; Ho, K. M. Phys. Rev. Lett. 1995, 75, 288-291. Ho, K. M.; Shvartsburg, A. A.; Pan, B.; Lu, Z.; Wang, C.; Wacker, J.; Fye, J. L.; Jarrold, M. Nature 1998, 392, 582-585. Morris, J. R.; Deaven, D. M.; Ho K. M. Phys. Rev. B 1996, 53, R1740-R1743.
13. Whitley, D.; Rana, S.; Heckendorn, R. B. J. Comput. Inf. Technol. 1999, 85(1-2), 245-276.
14. Generally, the threshold was set so that structures with a positive binding energy were rejected before local relaxation. This criterion is fairly restrictive. However, since structure generation is very fast, the overall algorithm is most efficient when the input structures to the local relaxation are sufficiently stable that structural motifs are reasonably well preserved during the local relaxation.
15. Hachisu, S. and Yoshimura, S. Physics of Complex and Supermolecular Fluids; Wiley: New York, 1987; p 221. Hachisu, S.; Yoshimura, S. Nature 1980, 283, 188-189.
16. Hachisu, S. and Yoshimura, S. Physics of Complex and Supermolecular Fluids; Wiley: New York, 1987; p 221. Hachisu, S.; Yoshimura, S. Nature 1980, 283, 188-189.
17. Of course, packing fraction as a figure of merit does not contain the more subtle higher-order entropic effects that can distinguish structures of identical packing fraction, such as fcc and hcp. Cottin, X.; Monson, P. A. J. Chem. Phys. 1995, 102, 3354-3360.
18. The most efficient way to evaluate the potential would seem to be as a sum of pair contributions outward from a single central unit cell to a cutoff distance (rather than to evaluate all pairwise interactions in a finite block of unit cells, as we did). The set of all particles that lie within this cutoff could apparently be constructed by finding the particles associated with every unit cell in some large M x M x M box of unit cells surrounding the central cell, and then retaining all such particles that fall within the cutoff distance. However, one's intuition fails here: the genetic algorithm can produce structures with very long basis vectors, so that the M x M x M box does not generate all particles in the neighborhood of the central cell. In particular, the algorithm can generate pathological structures with very long basis vectors that are comparable in length to M times a lattice vector. In such a case, the M x M x M construction misses some particles so that the unit cells near the center of the box are not identically populated. Specifically, the central cell is "missing" one particle, and that particle, which is present in one or more neighboring cells, yields spurious coordination numbers. This pathology, which is avoided by summing interactions over all pairs within an entire block of unit cells, is actually a testament to the thoroughness of the genetic search.
19. Sanders, J. V. Philos. Mag. A 1980, 42, 705-720. Murray, M. J.; Sanders, J. V. Philos. Mag. A 1980, 42, 721-740. Pusey, P. N.; van Megen, W. Nature 1986, 320, 340-342. Bartlett, P.; Ottewill, R. H.; Pusey, P. N. Phys. Rev. Lett. 1992, 68, 3801-3804. Hunt, N.; Jardine, R.; Bartlett, P. Phys Rev. E 2000, 62, 900-913.
20. Sanders, J. V. Philos. Mag. A 1980, 42, 705-720. Murray, M. J.; Sanders, J. V. Philos. Mag. A 1980, 42, 721-740. Pusey, P. N.; van Megen, W. Nature 1986, 320, 340-342. Bartlett, P.; Ottewill, R. H.; Pusey, P. N. Phys. Rev. Lett. 1992, 68, 3801-3804. Hunt, N.; Jardine, R.; Bartlett, P. Phys Rev. E 2000, 62, 900-913.
21. Sanders, J. V. Philos. Mag. A 1980, 42, 705-720. Murray, M. J.; Sanders, J. V. Philos. Mag. A 1980, 42, 721-740. Pusey, P. N.; van Megen, W. Nature 1986, 320, 340-342. Bartlett, P.; Ottewill, R. H.; Pusey, P. N. Phys. Rev. Lett. 1992, 68, 3801-3804. Hunt, N.; Jardine, R.; Bartlett, P. Phys Rev. E 2000, 62, 900-913.
22. Sanders, J. V. Philos. Mag. A 1980, 42, 705-720. Murray, M. J.; Sanders, J. V. Philos. Mag. A 1980, 42, 721-740. Pusey, P. N.; van Megen, W. Nature 1986, 320, 340-342. Bartlett, P.; Ottewill, R. H.; Pusey, P. N. Phys. Rev. Lett. 1992, 68, 3801-3804. Hunt, N.; Jardine, R.; Bartlett, P. Phys Rev. E 2000, 62, 900-913.
23. Sanders, J. V. Philos. Mag. A 1980, 42, 705-720. Murray, M. J.; Sanders, J. V. Philos. Mag. A 1980, 42, 721-740. Pusey, P. N.; van Megen, W. Nature 1986, 320, 340-342. Bartlett, P.; Ottewill, R. H.; Pusey, P. N. Phys. Rev. Lett. 1992, 68, 3801-3804. Hunt, N.; Jardine, R.; Bartlett, P. Phys Rev. E 2000, 62, 900-913.
24. C) = (1.0, 0.72, 0.28), may be preferred.
25. Rengarajan, R.; Jiang, P.; Larrabee, D. C.; Colvin, V. L.; Mittlemen M. Phys. Rev. B 2001, 64, 205103-1-205103-4. Vlasov, Y. A.; Astratov V. N.; Baryshev A. V. Phys. Rev. E 2000, 61, 5784-5793.
26. Rengarajan, R.; Jiang, P.; Larrabee, D. C.; Colvin, V. L.; Mittlemen M. Phys. Rev. B 2001, 64, 205103-1-205103-4. Vlasov, Y. A.; Astratov V. N.; Baryshev A. V. Phys. Rev. E 2000, 61, 5784-5793.
27. Bazterra, V. E.; Ferraro, M. B.; Facelli J. C. J. Chem. Phys. 2002, 116, 5984-5991. Bazterra, V. E.; Ferraro, M. B.; Facelli J. C. J. Chem. Phys. 2002, 116, 5992-5995.
28. Bazterra, V. E.; Ferraro, M. B.; Facelli J. C. J. Chem. Phys. 2002, 116, 5984-5991. Bazterra, V. E.; Ferraro, M. B.; Facelli J. C. J. Chem. Phys. 2002, 116, 5992-5995.