A search for lowest energy structures of ZnS quantum dots: Genetic algorithm tight-binding study

Journal of Chemical Physics

Volumn 130, Issue 21, 2009, Pages

  Pal, Sougata ^a   Sharma, Rahul ^b   Goswami, Biplab ^a   Sarkar, Pranab ^a   Bhattacharyya, S P ^c  

^a VISVA BHARATI UNIVERSITY   (India)

^b ST XAVIER S COLLEGE   (India)

^c DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL TIGHT BINDING METHOD; DIFFERENT SIZES; LOWEST ENERGY STRUCTURE; RINGLIKE CONFIGURATIONS; ROCK-SALT STRUCTURE; TIGHT BINDING; WURTZITE; ZINC-BLENDE; ZNS QUANTUM DOTS;

BINDING ENERGY; GENETIC ALGORITHMS; OPTICAL PROPERTIES; ZINC; ZINC SULFIDE;

SEMICONDUCTOR QUANTUM DOTS;

EID: 67249164398     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3142528     Document Type: Article

References (72)

1. J. R. Heath and J. J. Shiang, Chem. Soc. Rev. 0306-0012 27, 65 (1998). 10.1039/a827065z
2. M. Bruchez, M. Morronne, P. Gin, S. Weiss, and A. P. Alivisatos, Science 0036-8075 281, 2046 (1998).
3. A. P. Alivisatos, Science 0036-8075 271, 933 (1996). 10.1126/science.271. 5251.933
4. M. R. Hoffmann, S. T. Martin, W. Choi, and D. W. Bahnemann, Chem. Rev. (Washington, D.C.) 0009-2665 95, 69 (1995). 10.1021/cr00033a004
5. C. Burda, X. Chen, R. Narayanan, and M. A. El-Sayed, Chem. Rev. (Washington, D.C.) 0009-2665 105, 1025 (2005). 10.1021/cr030063a
6. A. Henglein, Topics in Current Chemistry (Springer, Berlin, 1988), Vol. 143, p. 113.
7. V. L. Colvin, M. C. Schlamp, and A. P. Alivisatos, Nature (London) 0028-0836 370, 354 (1994). 10.1038/370354a0
8. D. L. Klein, R. Roth, A. K. L. Lim, A. P. Alivisatos, and P. L. McEuen, Nature (London) 0028-0836 389, 699 (1997). 10.1038/39535
9. J. Hu, L. -S. Li, W. Yang, L. Manna, L. -W. Wang, and A. P. Alivisatos, Science 0036-8075 292, 2060 (2001). 10.1126/science.1060810
10. C. B. Murray, C. R. Kagan, and M. G. Bawendi, Science 0036-8075 270, 1335 (1995). 10.1126/science.270.5240.1335
11. R. Rossetti, R. Hull, J. M. Gibson, and L. E. Brus, J. Chem. Phys. 0021-9606 82, 552 (1985). 10.1063/1.448727
12. J. P. K. Doye, in Global Optimization Selected Case Studies, edited by, J. D. Pinter, (Kluwer, Dordrecht, 2003).
13. D. J. Wales, Energy Landscapes (Cambridge University Press, Cambridge, 2004.
14. B. Hartke, J. Comput. Chem. 0192-8651 20, 1752 (1999). 10.1002/(SICI)1096-987X(199912)20:16<1752::AID-JCC7>3.0.CO;2-0
15. F. Baletto, C. Mottet, and R. Ferrando, Phys. Rev. B 0163-1829 63, 155408 (2001). 10.1103/PhysRevB.63.155408
16. J. Holland, Adaptation in Natural and Artificial Systems (University of Michigan Press, Ann Arbor, 1975).
17. D. E. Goldberg, Genetic Algorithms in Search, Optimization and Machine learning (Addison-Wesley, Reading, 1989).
18. M. Mitchell, An introduction to Genetic Algorithms (MIT Press, Cambridge, 1998).
19. H. M. Cartwright, in Applications of Evolutionary Computation in Chemistry, edited by, R. L. Johnston, (Springer, Berlin, 2004).
20. B. Hartke, J. Phys. Chem. 0022-3654 97, 9973 (1993). 10.1021/j100141a013
21. B. Hartke, Chem. Phys. Lett. 0009-2614 240, 560 (1995). 10.1016/0009-2614(95)00587-T
22. S. K. Gregurick, M. H. Alexander, and B. Hartke, J. Chem. Phys. 0021-9606 104, 2684 (1996). 10.1063/1.470990
23. Y. Xiao and D. E. Williams, Chem. Phys. Lett. 0009-2614 215, 17 (1993). 10.1016/0009-2614(93)89256-H
24. D. M. Daven and K. M. Ho, Phys. Rev. Lett. 0031-9007 75, 288 (1995). 10.1103/PhysRevLett.75.288
25. D. M. Daven, N. Tit, J. R. Morris, and K. M. Ho, Chem. Phys. Lett. 0009-2614 256, 195 (1996). 10.1016/0009-2614(96)00406-X
26. W. J. Pullan, Comput. Phys. Commun. 0010-4655 107, 137 (1997). 10.1016/S0010-4655(97)00092-1
27. W. J. Pullan, J. Chem. Inf. Comput. Sci. 0095-2338 37, 1189 (1997). 10.1021/ci970283n
28. W. J. Pullan, J. Comput. Chem. 0192-8651 18, 1096 (1997). 10.1002/(SICI)1096-987X(199706)18:8<1096::AID-JCC13>3.0.CO;2-B
29. C. Roberts, R. L. Johnston, and N. T. Wilson, Theor. Chem. Acc. 1432-881X 104, 123 (2000). 10.1007/s002140000117
30. R. L. Johnston, Dalton Trans. 1477-9226 4193 (2003). 10.1039/b305686d
31. F. F. Guimaraes, J. C. Belchior, R. L. Johnston, and C. Roberts, J. Chem. Phys. 0021-9606 116, 8327 (2002). 10.1063/1.1471240
32. S. Darby, T. V. Mortimer-Jones, R. L. Johnston, and C. Roberts, J. Chem. Phys. 0021-9606 116, 1536 (2002). 10.1063/1.1429658
33. R. L. Johnston, Atomic and Molecular Clusters (Taylor and Francis, London, 2002).
34. R. L. Johnston, T. V. Mortimer-Jones, C. Roberts, S. Darby, and F. R. Manby, in Applications of Evolutionary Computation, Lecture Notes in Computer Science, edited by, S. Cagnoni, J. Gottlieb, E. Hart, M. Middendorf, and, G. R. Raidl, (Springer, Berlin, 2002), Vol. 2279, p. 92.
35. C. Roberts and R. L. Johnston, Phys. Chem. Chem. Phys. 1463-9076 3, 5024 (2001). 10.1039/b106507f
36. S. Hobday and R. Smith, J. Chem. Soc., Faraday Trans. 0956-5000 93, 3919 (1997). 10.1039/a702961f
37. Y. Zeiri, Phys. Rev. E 1063-651X 51, R2769 (1995). 10.1103/PhysRevE.51. R2769
38. S. M. Woodley, A. A. Sokol, and C. R. Catlow, Z. Anorg. Allg. Chem. 0044-2313 630, 2343 (2004). 10.1002/zaac.200400338
39. S. Hamad, C. R. Catlow, E. Spano, J. M. Matxain, and J. M. Ugalde, J. Phys. Chem. B 1089-5647 109, 2703 (2005). 10.1021/jp0465940
40. P. Chaudhury and S. P. Bhattacharyya, Chem. Phys. 0301-0104 241, 313 (1999). 10.1016/S0301-0104(98)00414-5
41. P. Chaudhury, S. P. Bhattacharyya, and W. Quapp, Chem. Phys. 0301-0104 253, 295 (2000). 10.1016/S0301-0104(00)00010-0
42. P. Calandra, A. Longo, and V. T. Liveri, J. Phys. Chem. B 1089-5647 107, 25 (2003). 10.1021/jp021223+
43. R. N. Bhargava, D. Gallaghar, X. Hong, and N. Nurmikko, Phys. Rev. Lett. 0031-9007 72, 416 (1994). 10.1103/PhysRevLett.72.416
44. T. A. Kennedy, E. R. Glaser, P. B. Klein, and R. N. Bhargava, Phys. Rev. B 0163-1829 52, R14356 (1995). 10.1103/PhysRevB.52.R14356
45. M. Kanemoto, H. Hosokawa, Y. Wada, K. Murakoshi, S. Yanagida, T. Sakata, H. Mori, M. Ishikawa, and H. J. Kobayashi, J. Chem. Soc., Faraday Trans. 0956-5000 92, 2401 (1996). 10.1039/ft9969202401
46. R. Kho, L. Nguyen, C. Torres-Martinez, and R. Mehra, Biochem. Biophys. Res. Commun. 0006-291X 272, 29 (2000). 10.1006/bbrc.2000.2712
47. L. V. Zavyalova, A. K. Savin, and G. S. Svechnikov, Displays 0141-9382 18, 73 (1997). 10.1016/S0141-9382(97)00007-3
48. T. A. Bendikov, C. Yarnitzky, and S. J. Licht, Phys. Chem. B 106, 2989 (2002). 10.1021/jp0135454
49. W. Z. Tang and C. P. Huang, Water Res. 0043-1354 29, 745 (1995). 10.1016/0043-1354(94)00151-V
50. A. Kasuya, R. Sivamohan, Y. A. Barnakov, I. M. Dimitruk, T. Nirasawa, V. Romanyuk, V. Kumar, S. V. Mamykin, K. Tohji, B. Jeyadevan, K. Shinoda, T. Kudo, O. Terasaki, Z. Liu, R. Belosludov, V. Sundararajan, and Y. Kawazoe, Nature Mater. 1476-1122 3, 99 (2004). 10.1038/nmat1056
51. A. Kasuya, Y. Noda, I. Dmitruk, V. Romanyuk, Y. Barnakov, K. Tohji, V. Kumar, R. Belosludov, Y. Kawazoe, and N. Ohuchi, Eur. Phys. J. D 1434-6060 39, 1434 (2005). 10.1140/epjd/e2005-00114-9
52. F. -C. Chuang, C. Z. Wang, and K. H. Ho, Phys. Rev. B 0163-1829 73, 125431 (2006). 10.1103/PhysRevB.73.125431
53. J. Zhao, L. Ma, and B. Wen, J. Phys.: Condens. Matter 0953-8984 19, 226208 (2007). 10.1088/0953-8984/19/22/226208
54. C. Köhler, G. Seifert, and T. Frauenheim, Chem. Phys. 0301-0104 309, 23 (2005). 10.1016/j.chemphys.2004.03.034
55. S. Pal, R. Sharma, B. Goswami, and P. Sarkar, Chem. Phys. Lett. 0009-2614 467, 365 (2009). 10.1016/j.cplett.2008.11.070
56. G. Seifert and R. Schmidt, New J. Chem. 1144-0546 16, 1145 (1992).
57. D. Porezag, Th. Frauenheim, Th. Kohler, G. Seifert, and R. Kaschner, Phys. Rev. B 0163-1829 51, 12947 (1995). 10.1103/PhysRevB.51.12947
58. G. Seifert, D. Porezag, and Th. Frauenheim, Int. J. Quantum Chem. 0020-7608 58, 185 (1996). 10.1002/(SICI)1097-461X(1996)58:2<185::AID- QUA7>3.0.CO;2-U
59. P. Hohenberg and W. Kohn, Phys. Rev. 0096-8250 136, B864 (1964). 10.1103/PhysRev.136.B864
60. W. Kohn and L. J. Sham, Phys. Rev. 0096-8250 140, A1133 (1965). 10.1103/PhysRev.140.A1133
61. S. Pal, B. Goswami, and P. Sarkar, J. Chem. Phys. 0021-9606 123, 044311 (2005). 10.1063/1.1991853
62. J. M. Matxain, J. E. Fowler, and J. Ugalde, Phys. Rev. A 1050-2947 61, 053201 (2000). 10.1103/PhysRevA.61.053201
63. J. M. Matxain, J. E. Fowler, and J. Ugalde, Phys. Rev. A 1050-2947 64, 013201 (2001). 10.1103/PhysRevA.64.013201
64. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 0163-1829 53, R10441 (1996). 10.1103/PhysRevB.53.R10441
65. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 0953-8984 14, 2745 (2002). 10.1088/0953-8984/14/11/302
66. X. Y. Kong, Y. Ding, R. Yang, and Z. L. Wang, Science 0036-8075 303, 1348 (2004). 10.1126/science.1092356
67. D. Moore and Z. L. Wang, J. Mater. Chem. 0959-9428 16, 3898 (2006). 10.1039/b607902b
68. J. -O. Joswig, M. Springborg, and G. Seifert, J. Phys. Chem. B 1089-5647 104, 2617 (2000). 10.1021/jp993512c
69. B. Goswami, S. Pal, P. Sarkar, G. Seifert, and M. Springborg, Phys. Rev. B 0163-1829 73, 205312 (2006). 10.1103/PhysRevB.73.205312
70. B. Goswami, S. Pal, and P. Sarkar, Phys. Rev. B 0163-1829 76, 045323 (2007). 10.1103/PhysRevB.76.045323
71. S. Pal, B. Goswami, and P. Sarkar, J. Phys. Chem. C 1932-7447 112, 6307 (2008). 10.1021/jp711296a
72. L. E. Brus, J. Phys. Chem. 0022-3654 90, 2555 (1986). 10.1021/j100403a003