Correlation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: An ab initio study

Journal of Chemical Physics

Volumn 138, Issue 1, 2013, Pages

  Susan, Anju ^a   Kibey, Aniruddha ^b   Kaware, Vaibhav ^b   Joshi, Kavita ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b UNIVERSITY OF PUNE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ELEVATED TEMPERATURE; ENHANCED STABILITY; FIRST-PRINCIPLES SIMULATIONS; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; GROWTH PATTERNS; POSITIVELY CHARGED; SIZE RANGES; SPHERICAL STRUCTURES; STRUCTURAL MOTIFS; STRUCTURAL ORIGIN; SURFACE SHELLS;

ATOMS; DENSITY FUNCTIONAL THEORY; GEOMETRY; MELTING POINT;

GALLIUM ALLOYS;

EID: 84872070994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4772470     Document Type: Article

References (69)

1. T. L. Hill, Thermodynamics of Small Systems (Courier-Dover, 1994), Vols. I and II.
2. R. S. Berry, " Introductory lecture. Clusters, melting, freezing and phase transitions.," J. Chem. Soc., Faraday Trans. 86 (13), 2343-2349 (1990). 10.1039/ft9908602343
3. R. S. Berry, " Melting, freezing and other peculiarities in small systems.," Phase Transitions 24-26 (1), 259-270 (1990). 10.1080/01411599008210233
4. 32 and the possibilities for glassy clusters.," J. Chem. Phys. 98 (4), 3262-3274 (1993). 10.1063/1.464098
5. H.-P. Cheng, X. Li, R. L. Whetten, and R. S. Berry, " Complete statistical thermodynamics of the cluster solid-liquid transition.," Phys. Rev. A 46 (2), 791-800 (1992). 10.1103/PhysRevA.46.791
6. R. E. Kunz and R. S. Berry, " Coexistence of multiple phases in finite systems.," Phys. Rev. Lett. 71 (24), 3987-3990 (1993). 10.1103/PhysRevLett.71.3987
7. D. J. Wales and R. S. Berry, " Coexistence in finite systems.," Phys. Rev. Lett. 73 (21), 2875-2878 (1994). 10.1103/PhysRevLett.73.2875
8. H.-P. Cheng and R. S. Berry, " Surface melting of clusters and implications for bulk matter.," Phys. Rev. A 45 (11), 7969-7980 (1992). 10.1103/PhysRevA.45.7969
9. D. J. Wales and J. P. K. Doye, " Coexistence and phase separation in clusters: From the small to the not-so-small regime.," J. Chem. Phys. 103 (8), 3061-3070 (1995). 10.1063/1.470494
10. B. von Issendorff, H. Haberland, M. Schmidt, and R. Kusche, " Irregular variations in the melting point of size-selected atomic clusters.," Nature (London) 393 (6682), 238-240 (1998). 10.1038/30415
11. A. Aguado and M. F. Jarrold, " Melting and freezing of metal clusters.," Annu. Rev. Phys. Chem. 62 (1), 151-172 (2011). 10.1146/annurev-physchem-032210-103454
12. M. Schmidt, R. Kusche, T. Hippler, J. Donges, W. Kronmüller, B. von Issendorff, and H. Haberland, " Negative heat capacity for a cluster of 147 sodium atoms.," Phys. Rev. Lett. 86 (7), 1191-1194 (2001). 10.1103/PhysRevLett.86.1191
13. G. A. Breaux, D. A. Hillman, C. M. Neal, R. C. Benirschke, and M. F. Jarrold, " Gallium cluster 'magic melter.,'" J. Am. Chem. Soc. 126 (28), 8628-8629 (2004). 10.1021/ja0477423
14. G. A. Breaux, C. M. Neal, B. Cao, and M. F. Jarrold, " Melting, premelting, and structural transitions in size-selected aluminum clusters with around 55 atoms.," Phys. Rev. Lett. 94 (17), 173401 (2005). 10.1103/PhysRevLett.94.173401
15. C. M. Neal, A. K. Starace, and M. F. Jarrold, " Ion calorimetry: Using mass spectrometry to measure melting points.," J. Am. Soc. Mass Spectrom. 18 (1), 74-81 (2007). 10.1016/j.jasms.2006.08.019
16. G. A. Breaux, R. C. Benirschke, T. Sugai, B. S. Kinnear, and M. F. Jarrold, " Hot and solid gallium clusters: Too small to melt.," Phys. Rev. Lett. 91 (21), 215508 (2003). 10.1103/PhysRevLett.91.215508
17. M. Schmidt, R. Kusche, W. Kronmüller, B. von Issendorff, and H. Haberland, " Experimental determination of the melting point and heat capacity for a free cluster of 139 sodium atoms.," Phys. Rev. Lett. 79 (1), 99-102 (1997). 10.1103/PhysRevLett.79.99
18. M. Schmidt and H. Haberland, " Phase transitions in clusters.," C. R. Phys. 3 (3), 327-340 (2002). 10.1016/S1631-0705(02)01326-9
19. F. Chirot, P. Feiden, S. Zamith, P. Labastie, and J.-M. L'Hermite, " A novel experimental method for the measurement of the caloric curves of clusters.," J. Chem. Phys. 129 (16), 164514 (2008). 10.1063/1.3000628
20. C. M. Neal, A. K. Starace, and M. F. Jarrold, " Melting transitions in aluminum clusters: The role of partially melted intermediates.," Phys. Rev. B 76 (5), 054113 (2007). 10.1103/PhysRevB.76.054113
21. M. F. Jarrold, B. Cao, A. K. Starace, C. M. Neal, and O. H. Judd, " Metal clusters that freeze into high energy geometries.," J. Chem. Phys. 129 (1), 014503 (2008). 10.1063/1.2939579
22. A. A. Shvartsburg and M. F. Jarrold, " Solid clusters above the bulk melting point.," Phys. Rev. Lett. 85 (12), 2530-2532 (2000). 10.1103/PhysRevLett.85.2530
23. G. A. Breaux, C. M. Neal, B. Cao, and M. F. Jarrold, " Tin clusters that do not melt: Calorimetry measurements up to 650 K.," Phys. Rev. B 71 (7), 073410 (2005). 10.1103/PhysRevB.71.073410
24. R. S. Berry, J. Jellinek, and G. Natanson, " Melting of clusters and melting.," Phys. Rev. A 30 (2), 919-931 (1984). 10.1103/PhysRevA.30.919
25. Y. J. Lee, E.-K. Lee, S. Kim, and R. M. Nieminen, " Effect of potential energy distribution on the melting of clusters.," Phys. Rev. Lett. 86 (6), 999-1002 (2001). 10.1103/PhysRevLett.86.999
26. H. Haberland, T. Hippler, J. Donges, O. Kostko, M. Schmidt, and B. von Issendorff, " Melting of sodium clusters: Where do the magic numbers come from?," Phys. Rev. Lett. 94 (3), 035701 (2005). 10.1103/PhysRevLett.94. 035701
27. S. Chacko, K. Joshi, D. G. Kanhere, and S. A. Blundell, " Why do gallium clusters have a higher melting point than the bulk?," Phys. Rev. Lett. 92 (13), 135506 (2004). 10.1103/PhysRevLett.92.135506
28. K. Joshi, S. Krishnamurty, and D. G. Kanhere, " "Magic melters" have geometrical origin.," Phys. Rev. Lett. 96 (13), 135703 (2006). 10.1103/PhysRevLett.96.135703
29. X. G. Gong, G. L. Chiarotti, M. Parrinello, and E. Tosatti, " α-gallium: A metallic molecular crystal.," Phys. Rev. B 43 (17), 14277-14280 (1991). 10.1103/PhysRevB.43.14277
30. J. P. K. Doye, D. J. Wales, and R. S. Berry, " The effect of the range of the potential on the structures of clusters.," J. Chem. Phys. 103 (10), 4234-4249 (1995). 10.1063/1.470729
31. 55," Z. Phys. D: At., Mol. Clusters 26 (1), 304-306 (1993). 10.1007/BF01429176
32. J. Jellinek and I. L. Garzón, " Structural and dynamical properties of transition metal clusters.," Z. Phys. D: At., Mol. Clusters 20 (1), 239-242 (1991). 10.1007/BF01543982
33. N. Ju and A. Bulgac, " Finite-temperature properties of sodium clusters.," Phys. Rev. B 48 (4), 2721-2732 (1993). 10.1103/PhysRevB.48.2721
34. F. Calvo and F. Spiegelmann, " Geometric size effects in the melting of sodium clusters.," Phys. Rev. Lett. 82 (11), 2270-2273 (1999). 10.1103/PhysRevLett.82.2270
35. F. Calvo and F. Spiegelmann, " Mechanisms of phase transitions in sodium clusters: From molecular to bulk behavior.," J. Chem. Phys. 112 (6), 2888-2908 (2000). 10.1063/1.480862
36. E. G. Noya, J. P. K. Doye, and F. Calvo, " Theoretical study of the melting of aluminum clusters.," Phys. Rev. B 73 (12), 125407 (2006). 10.1103/PhysRevB.73.125407
37. F. Calvo and F. Spiegelman, " On the premelting features in sodium clusters.," J. Chem. Phys. 120 (20), 9684-9689 (2004). 10.1063/1.1714792
38. J. A. Reyes-Nava, I. L. Garzón, and K. Michaelian, " Negative heat capacity of sodium clusters.," Phys. Rev. B 67 (16), 165401 (2003). 10.1103/PhysRevB.67.165401
39. S. Chacko, D. G. Kanhere, and S. A. Blundell, " First principles calculations of melting temperatures for free Na clusters.," Phys. Rev. B 71 (15), 155407 (2005). 10.1103/PhysRevB.71.155407
40. A. Rytkönen, H. Häkkinen, and M. Manninen, " Melting and multipole deformation of sodium clusters.," Eur. Phys. J. D 9, 451 (1999). 10.1007/s100530050477
41. K. Manninen, A. Rytkönen, and M. Manninen, " Influence of electronic and geometric properties on melting of sodium clusters.," Eur. Phys. J. D 29 (1), 39-47 (2004). 10.1140/epjd/e2004-00002-x
42. n(n = 39,⋯, 55) from first principles.," Phys. Rev. B 76 (16), 165414 (2007). 10.1103/PhysRevB.76.165414
43. 30," Phys. Rev. B 74 (11), 115403 (2006). 10.1103/PhysRevB.74.115403
44. 55 cluster.," Phys. Rev. B 75 (12), 125427 (2007). 10.1103/PhysRevB.75.125427
45. Z. Ma, W. Cai, and X. Shao, " Impact of different potentials on the structures and energies of clusters.," J. Comput. Chem. 32 (14), 3075-3080 (2011). 10.1002/jcc.21891
46. A. Aguado and J. M. López, " Anomalous size dependence in the melting temperatures of free sodium clusters: An explanation for the calorimetry experiments.," Phys. Rev. Lett. 94 (23), 233401 (2005). 10.1103/PhysRevLett.94.233401
47. S. M. Ghazi, S. Zorriasatein, and D. G. Kanhere, " Building clusters atom-by-atom: From local order to global order.," J. Phys. Chem. A 113 (12), 2659-2662 (2009). 10.1021/jp809729p
48. C. Hock, C. Bartels, S. Straßburg, M. Schmidt, H. Haberland, B. von Issendorff, and A. Aguado, " Premelting and postmelting in clusters.," Phys. Rev. Lett. 102 (4), 043401 (2009). 10.1103/PhysRevLett. 102.043401
49. + (N = 4662) clusters.," J. Phys. Chem. B 110 (29), 14020-14023 (2006). 10.1021/jp0630166
50. A. K. Starace, C. M. Neal, B. Cao, M. F. Jarrold, A. Aguado, and J. M. Lopez, " Correlation between the latent heats and cohesive energies of metal clusters.," J. Chem. Phys. 129 (14), 144702 (2008). 10.1063/1.2987720
51. A. K. Starace, C. M. Neal, B. Cao, M. F. Jarrold, A. Aguado, and J. M. Lopez, " Electronic effects on melting: Comparison of aluminum cluster anions and cations.," J. Chem. Phys. 131 (4), 044307 (2009). 10.1063/1.3157263
52. n (n = 30-55) clusters and its influence on the melting characteristics.," J. Chem. Phys. 127 (5), 054308 (2007). 10.1063/1.2759215
53. P. E. Blöchl, " Projector augmented-wave method.," Phys. Rev. B 50 (24), 17953-17979 (1994). 10.1103/PhysRevB.50.17953
54. J. P. Perdew, K. Burke, and M. Ernzerhof, " Generalized gradient approximation made simple.," Phys. Rev. Lett. 77 (18), 3865-3868 (1996). 10.1103/PhysRevLett.77.3865
55. G. Kresse and J. Hafner, " Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.," Phys. Rev. B 49 (20), 14251-14269 (1994). 10.1103/PhysRevB.49.14251
56. G. Kresse and J. Furthmller, " Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set.," Comput. Mater. Sci. 6 (1), 15-50 (1996). 10.1016/0927-0256(96)00008-0
57. G. Kresse and J. Furthmüller, " Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.," Phys. Rev. B 54 (16), 11169-11186 (1996). 10.1103/PhysRevB.54.11169
58. G. Kresse and D. Joubert, " From ultrasoft pseudopotentials to the projector augmented-wave method.," Phys. Rev. B 59 (3), 1758-1775 (1999). 10.1103/PhysRevB.59.1758
59. n (n = 5158, 64).," J. Am. Chem. Soc. 132 (51), 18287-18291 (2010). 10.1021/ja107683m
60. C. M. Neal, A. K. Starace, M. F. Jarrold, K. Joshi, S. Krishnamurty, and D. G. Kanhere, " Melting of aluminum cluster cations with 3148 atoms: Experiment and theory.," J. Phys. Chem. C 111 (48), 17788-17794 (2007). 10.1021/jp070952s
61. L. Ma, B. v. Issendorff, and A. Aguado, " Photoelectron spectroscopy of cold aluminum cluster anions: Comparison with density functional theory results.," J. Chem. Phys. 132, 104303 (2010); 10.1063/1.3352445
62. see supplementary material at http://dx.doi.org/10.1063/1.3352445 E-JCPSA6-138-014301 for geometry coordinates.
63. See http://www-wales.ch.cam.ac.uk/CCD.html for coordinates of geometries optimized using empirical potentials.
64. n," J. Chem. Phys. 99 (2), 1194-1206 (1993). 10.1063/1.465363
65. n (n = 2-26) clusters: A density-functional theory study.," J. Chem. Phys. 123 (14), 144312 (2005). 10.1063/1.2047527
66. +," Phys. Rev. B 73 (4), 045406 (2006). 10.1103/PhysRevB.73.045406
67. N. Drebov, F. Weigend, and R. Ahlrichs, " Structures and properties of neutral gallium clusters: A theoretical investigation.," J. Chem. Phys. 135 (4), 044314 (2011). 10.1063/1.3615501
68. L. Sai, J. Zhao, X. Huang, and J. Wang, " Structural evolution and electronic properties of medium-sized gallium clusters from ab initio genetic algorithm search.," J. Nanosci. Nanotechnol. 12 (1), 132-137 (2012). 10.1166/jnn.2012.5126
69. K. G. Steenbergen, D. Schebarchov, and N. Gaston, " Electronic effects on the melting of small gallium clusters.," J. Chem. Phys. 137 (14), 144307 (2012). 10.1063/1.4757420