Electronic effects on the melting of small gallium clusters

Journal of Chemical Physics

Volumn 137, Issue 14, 2012, Pages

  Steenbergen, K G ^a   Schebarchov, D ^b   Gaston, N ^b  

^a VICTORIA UNIVERSITY OF WELLINGTON   (New Zealand)

^b MACDIARMID INSTITUTE FOR ADVANCED MATERIALS AND NANOTECHNOLOGY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC MOBILITY; CHARGED CLUSTERS; COVALENT BONDING; ELECTRONIC EFFECTS; ENERGY LANDSCAPE; GROUND-STATE STRUCTURES; HISTOGRAM METHOD; LOW ENERGIES; MICROCANONICAL ENSEMBLES; MOLECULAR DYNAMICS SIMULATIONS; PARALLEL TEMPERING; PEAK TEMPERATURES;

ELECTRONIC STRUCTURE; ISOMERS; MELTING POINT; MOLECULAR DYNAMICS; TEMPERING;

GALLIUM ALLOYS;

EID: 84867509140     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4757420     Document Type: Article

References (61)

1. G. Breaux, D. Hillman, C. Neal, R. Benirschke, and M. Jarrold, J. Am. Chem. Soc. 126, 8628 (2004). 10.1021/ja0477423
2. G. Breaux, R. Benirschke, T. Sugai, B. Kinnear, and M. Jarrold, Phys. Rev. Lett. 91, 215508 (2003). 10.1103/PhysRevLett.91.215508
3. G. A. Breaux, B. Cao, and M. F. Jarrold, J. Phys. Chem. B 109, 16575 (2005). 10.1021/jp052887x
4. S. Krishnamurty, S. Chacko, D. Kanhere, G. Breaux, C. Neal, and M. Jarrold, Phys. Rev. B 73, 045406 (2006). 10.1103/PhysRevB.73.045406
5. P. Pawlow, Z. Phys. Chem. 65, 1 (1909).
6. P. Buffat and J. Borel, Phys. Rev. A 13, 2287 (1976). 10.1103/PhysRevA.13.2287
7. P. Couchman and W. Jesser, Nature (London) 269, 481 (1977). 10.1038/269481a0
8. S. Lai, J. Guo, V. Petrova, G. Ramanath, and L. Allen, Phys. Rev. Lett. 77, 99 (1996). 10.1103/PhysRevLett.77.99
9. W. Knight, K. Clemenger, W. de Heer, W. Saunders, M. Chou, and M. Cohen, Phys. Rev. Lett. 52, 2141 (1984). 10.1103/PhysRevLett.52.2141
10. M. Cohen, M. Chou, W. Knight, and W. de Heer, J. Phys. Chem. 91, 3141 (1987). 10.1021/j100296a009
11. T. Martin, T. Bergmann, H. Gohlich, and T. Lange, Chem. Phys. Lett. 172, 209 (1990). 10.1016/0009-2614(90)85389-T
12. S. Chacko, K. Joshi, D. Kanhere, and S. Blundell, Phys. Rev. Lett. 92, 135506 (2004). 10.1103/PhysRevLett.92.135506
13. K. Joshi, S. Krishnamurty, and D. Kanhere, Phys. Rev. Lett. 96, 135703 (2006). 10.1103/PhysRevLett.96.135703
14. A. Schnepf and H. Schnockel, Angew. Chem., Int. Ed. 41, 3532 (2002). 10.1002/1521-3773(20021004)41:19<3532::AID-ANIE3532>3.0.CO;2-4
15. N. Gaston and A. Parker, Chem. Phys. Lett. 501, 375 (2010). 10.1016/j.cplett.2010.11.006
16. N. Drebov, F. Weigend, and R. Ahlrichs, J. Chem. Phys. 135, 044314 (2011). 10.1063/1.3615501
17. N. Gaston and B. Paulus, Phys. Rev. B 76, 214116 (2007). 10.1103/PhysRevB.76.214116
18. N. Gaston, B. Paulus, U. Wedig, and M. Jansen, Phys. Rev. Lett. 100, 226404 (2008). 10.1103/PhysRevLett.100.226404
19. A. Wright and J. Nelson, Phys. Rev. B 50, 2159 (1994). 10.1103/PhysRevB.50.2159
20. S.-H. Jhi and J. Ihm, Phys. Status Solidi B 191, 387 (1995). 10.1002/pssb.2221910213
21. B. Song and P. L. Cao, J. Chem. Phys. 123, 144312 (2005). 10.1063/1.2047527
22. A. Aguado and J. López, J. Chem. Phys. 130, 064704 (2009). 10.1063/1.3075834
23. N. Drebov and R. Ahlrichs, J. Chem. Phys. 132, 164703 (2010). 10.1063/1.3403692
24. P. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
25. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
26. J. Perdew, J. Chevary, S. Vosko, K. Jackson, M. Pederson, D. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46.6671
27. J. Perdew, J. Chevary, S. Vosko, K. Jackson, M. Pederson, D. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993). 10.1103/PhysRevB.48.4978.2
28. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
29. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
30. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
31. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
32. F. Calvo, J. Neirotti, D. Freeman, and J. Doll, J. Chem. Phys. 112, 10350 (2000). 10.1063/1.481672
33. J. Neirotti, F. Calvo, D. Freeman, and J. Doll, J. Chem. Phys. 112, 10340 (2000). 10.1063/1.481671
34. E. Voloshina, K. Rosciszewski, and B. Paulus, Phys. Rev. B 79, 045113 (2009). 10.1103/PhysRevB.79.045113
35. F. Calvo, J. Galindez, and F. Gadéa, J. Phys. Chem. A 106, 4145 (2002). 10.1021/jp013691+
36. N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
37. C. Bichara, J. Gaspard, and J. Mathieu, Phys. Lett. A 119, 462 (1987). 10.1016/0375-9601(87)90416-6
38. A. Ferrenberg and R. Swendsen, Phys. Rev. Lett. 61, 2635 (1988). 10.1103/PhysRevLett.61.2635
39. P. Labastie and R. Whetten, Phys. Rev. Lett. 65, 1567 (1990). 10.1103/PhysRevLett.65.1567
40. F. Calvo and P. Labastie, Chem. Phys. Lett. 247, 395 (1995). 10.1016/S0009-2614(95)01226-5
41. P. Blaise and S. Blundell, Phys. Rev. B 63, 235409 (2001). 10.1103/PhysRevB.63.235409
42. F. Calvo and F. Spiegelmann, Phys. Rev. Lett. 82, 2270 (1999). 10.1103/PhysRevLett.82.2270
43. F. Calvo and F. Spiegelmann, J. Chem. Phys. 112, 2888 (2000). 10.1063/1.480862
44. A. Aguado, J. Phys. Chem. B 109, 13043 (2005). 10.1021/jp051842t
45. A. Aguado and J. López, Phys. Rev. Lett. 94, 233401 (2005). 10.1103/PhysRevLett.94.233401
46. A. Aguado, J. López, J. Alonso, and M. Stott, J. Chem. Phys. 111, 6026 (1999). 10.1063/1.479899
47. A. Aguado and M. Jarrold, Annu. Rev. Phys. Chem. 62, 151 (2011). 10.1146/annurev-physchem-032210-103454
48. S. Núñez, J. López, and A. Aguado, Nanoscale 4, 6481 (2012). 10.1039/C2NR31222K
49. T. Beck and R. Berry, J. Chem. Phys. 88, 3910 (1988). 10.1063/1.453840
50. U. Röthlisberger and W. Andreoni, J. Chem. Phys. 94, 8129 (1991). 10.1063/1.460096
51. R. Poteau, F. Spiegelmann, and P. Labastie, Z. Phys. D: At., Mol. Clusters 30, 57 (1994). 10.1007/BF01437480
52. L. Sai, J. Zhao, X. Huang, and J. Wang, J. Nanosci. Nanotechnol. 12, 132 (2012). 10.1166/jnn.2012.5126
53. A. Starace, C. Neal, B. Cao, M. Jarrold, A. Aguado, and J. López, J. Chem. Phys. 131, 044307 (2009). 10.1063/1.3157263
54. W. Curtin and N. Ashcroft, Phys. Rev. Lett. 56, 2775 (1986). 10.1103/PhysRevLett.56.2775
55. M. Schmidt, R. Kusche, W. Kronmüller, B. V. Issendorff, and H. Haberland, Phys. Rev. Lett. 79, 99 (1997). 10.1103/PhysRevLett.79.99
56. R. Bader, Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry Vol. 22 (Clarendon, Oxford, 1990).
57. D. Schebarchov and N. Gaston, Phys. Chem. Chem. Phys. 13, 21109 (2011). 10.1039/c1cp22190f
58. A. Becke and K. Edgecombe, J. Chem. Phys. 92, 5397 (1990). 10.1063/1.458517
59. B. Silvi and A. Savin, Nature (London) 371, 683 (1994). 10.1038/371683a0
60. A. Savin, R. Nesper, S. Wengert, and T. Fässler, Angew. Chem., Int. Ed. Engl. 36, 1808 (1997). 10.1002/anie.199718081
61. D. Schebarchov and N. Gaston, Phys. Chem. Chem. Phys. 14, 9912 (2012). 10.1039/c2cp41078h