Structural properties and stability of nanoclusters

Journal of Computational and Theoretical Nanoscience

Volumn 4, Issue 5, 2007, Pages 928-956

  Ustunel H ^a   Erkoc S ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Clusters; Global minimum; Magic number; Nanoparticles; Stability

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; ELECTRONIC STRUCTURE; NANOPARTICLES; STRUCTURAL PROPERTIES;

BULK MATERIALS; CLUSTERS; GLOBAL MINIMA; MAGIC NUMBERS;

NANOCLUSTERS;

EID: 60349106444     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2007.2380     Document Type: Review

References (198)

1. W. J. Weltner and R. J. Van Zee, Annu. Rev. Phys. Chem. 35, 291 (1984).
2. J. Koutecký and P. Fantucci, Chem. Rev. 86, 539 (1986).
3. M. D. Morse, Chem. Rev. 86, 1049 (1986).
4. T. Halicioglu and C. W. Bauschlicher, Rep. Prog. Phys. 51, 883 ( 1988).
5. K. Balasubramanian, Chem. Rev. 90, 93 (1990).
6. W. A. de Heer, Rev. Mod. Phys. 65, 677 (1993).
7. M. Brack, Rev. Mod. Phys. 65, 677 (1993).
8. E. R. Hilf, F. Kammer, and K. Wien, PDMS and Clusters, Springer-Verlag, Berlin (1986).
9. S. Sugano, Y. Nishina, and S. Ohnishi, Microclusters, Springer-Verlag, Berlin (1987).
10. M. Moskovits (ed.), Metal Clusters, John Wiley and Sons Ltd, New York (1986).
11. P. Jena, B. K. Rao, and S. N. Khanna, Physics and Chemistry of Small Clusters NATO ASI Series, Series B: Physics, Plenum Press, New York ( 1987), Vol. 158.
12. G. Pacchioni, P. S. Bagus, and F. Parmigiani, Cluster Models for Surface and Bulk Phenomena, NATO ASI Series, Series B: Physics, Plenum Press, New York (1992), Vol. 283.
13. G. G. Moraga, Cluster Chemistry, Springer-Verlag, Berlin (1993).
14. P. J. Reynolds, On Clusters and Clustering, North-Holland, Amsterdam ( 1993).
15. H. Haberland, Clusters of Atoms and Molecules, Springer-Verlag, Berlin (1994).
16. H. Haberland, Clusters of Atoms and Molecules II, Springer-Verlag, New York (1994).
17. J.-P. Connerade, Correlations in Clusters and Related Systems, World Scientific, Singapore (1996).
18. P. Jena and S. N. Behera, Clusters and Nanostructured Materials, Nova Science Publishers, Inc., New York (1996).
19. R. D. Adams and F. A. Cotton, Catalysis by Di- and Polynuclear Metal Clusters Complexes, Wiley-VCH, New York (1998).
20. G. N. Chuev, V. D. Lakhno, and A. P. Nefedov, Progress in the Physics of Clusters, World Scientific, Singapore (1999).
21. K.-H. M. Broer, Metal Clusters at Surfaces, Springer, Berlin (2000).
22. J. A. Alonso, Structure and Properties of Atomic Nanoclusters, Imperial College Press, London (2005).
23. R. L. Johnston, Atomic and Molecular Clusters, Taylor & Francis, London (2002).
24. D. L. Freeman and J. D. Doll, Annu. Rev. Phys. Chem. 47, 43 ( 1996).
25. F. Baletto and R. Ferrando, Rev. Mod. Phys. 77, 371 (2005).
26. S. Sugano and C. Satoko, Prog. Surf. Sci. 26, 147 (1987).
27. L. Cleveland and U. Landman, J. Chem. Phys. 94, 7376 (1991).
28. Ş. Erkoç, Physica E 8, 210 (2000).
29. M. Riedler, A. R. B. de Castro, A. Kolmakov, J. O. Löken, C. Nowak, A. V. Soldatov, A. Wark, G. Yalovega, and T. Möller, Phys. Rev. B 64, 245419 (2001).
30. Ş. Erkoç, Materials Science Forum 502, 51 (2005).
31. H. Oymak and Ş. Erkoç, Modell. Simul. Mater Sci. Eng. 12, 109 (2004).
32. L. Cheng, W. Cai, and X. Shao, Chem. Phys. Chem. 6, 261 (2005).
33. H. Haberland (ed.), Clusters of Atoms and Molecules, Springer-Verlag, Berlin (1994).
34. R. C. Baetzold, J. Catal. 29, 129 (1973).
35. H. Huber, G. Ozin, and W. J. Power, J. Am. Chem. Soc. 98, 6508 ( 1976).
36. A. B. Anderson, J. Chem. Phys. 66, 3988 (1977).
37. M. Moskovits and J. E. Hulse, J. Chem. Phys. 66, 3988 (1977).
38. I. Shim, J. P. Dahl, and H. Johansen, Int. J. Quantum. Chem. 15, 311 (1979).
39. J. O. Noell, M. D. Newton, P. J. Hay, R. L. Martin, and F. W. Bobrowicz, J. Chem. Phys. 73, 2360 (1980).
40. H. Basch, M. D. Newtons, and J. W. Moskovitz, J. Chem. Phys. 73, 4492 (1980).
41. A. Wolf and H.-H. Schmidtke, Int. J. Quantum. Chem. 18, 1187 ( 1980).
42. M. D. Morse, G. P. Hansen, P. R. R. Langridge-Smith, L.-S. Zheng, M. E. Geusic, D. L. Michalopoulos, and R. E. Smalley, J. Chem. Phys. 80, 5400 (1984).
43. C. F. Melius, J. W. Moskovitz, A. P. Mortola, M. B. Baillie, and M. A. Ratner, Surface Sci. 59, 279 (1976).
44. J. L. Whitten and T. A. Pakkanen, Phys. Rev. B 21, 4357 (1980).
45. J. L. Whitten, Phys. Rev. B 24, 1810 (1981).
46. T. H. Upton, Phys. Rev. Lett. 56, 2168 (1986).
47. M. P. and D. R. Salahub, J. Chem. Phys. 95, 6050 (1991).
48. D. M. Cox, J. Trevor, R. L. Whetten, E. A. Rohlfing, and A. Kaldor, J. Chem. Phys. 84, 4651 (1986).
49. F. A. Reuse and S. N. Khanna, Chem. Phys. Lett. 234, 77 (1995).
50. O. Sinanog̃lu, J. Chem. Phys. 75, 493 (1981).
51. D. Farkas, D. Roqueta, A. Vilette, and K. Ternes, Modell. Simul. Mater Sci. Eng. 4, 359 (1996).
52. B. Huneau, P. Rogl, K. Zeng, R. Schmidt-Fetzer, M. Bohn, and J. Bauer, Intermetallics 7, 1337 (1999).
53. K. Zeng, R. Schmidt-Fetzer, B. Huneau, P. Rogl, and J. Bauer, Intermetallics 7, 1347 (1999).
54. A. Pasturel, C. Colinet, D. N. Manh, A. T. Paxton, and M. van Schilfgaarde, Phys. Rev. B 52, 15176 (1995).
55. L. D. Lloyd, R. L. Johnston, C. Roberts, and T. V. Mortimer-Jones, Chem. Phys. Chem. 3, 408 (2002).
56. R. N. Barnett, C. L. Cleveland, H. Häkkinen, W. D. Luedtke, C. Yannouleas, and U. Landman, Eur. Phys. J. D 9, 95 (1999).
57. J. Jortner, Z. Phys. D: At., Mol. Clusters 24, 247 (1992).
58. C. N. R. Rao, G. U. Kulkarni, P. J. Thomas, and P. P. Edwards, Chem. Eur. J. 8, 29 (2002).
59. B. Hartke, Angew. Chem. Int. Ed. 41, 1468 (2002).
60. M. T. P., Phys. Rep. 273, 199 (1996).
61. M. Yang, K. A. Jackson, C. Koehler, T. Frauenheim, and J. Jellinek, J. Chem. Phys. 124, 024308 (2006).
62. G. S. Anagnostatos, Phys. Lett. A 124, 85 (1987).
63. M. F. Jarrold and V. A. Constant, Phys. Rev. Lett. 67, 2994 ( 1991).
64. Ş. Erkoç, Chem. Phys. Lett. 369, 605 (2003).
65. M. Springborg, Methods of Electronic Structure Calculations, John Wiley and Sons, New York (2000).
66. D. B. Cook, Handbook of Computational Quantum Chemistry, Dover Publications, New York (1998).
67. J. E. Lennard-Jones, Proc. Phys. Soc. 43, 461 (1931).
68. P. M. Morse, Phys. Rev. 34, 57 (1929).
69. R. P. Gupta, Phys. Rev. B 23, 6265 (1981).
70. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984).
71. S. A. P. and J. Chen, Phil. Mag. Lett. 61, 139 (1990).
72. J. Friedel, Philos. Mag. 43, 153 (1952).
73. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).
74. S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 7983 (1986).
75. Ş. Erkoç, Phys. Rep. 278, 79 (1997).
76. Ş. Erkoç, Annual Review of Computational Physics, edited by D. Stauffer, World Scientific, Singapore (2001), pp. 1-103.
77. Ş. Erkoç, Int Conf on Designing of Interfacial Str in Adv Mater and their Joints DIS-02, edited by M. Naka, Osaka University, Osaka (2002), pp. 80-85.
78. A. Cehovin, C. M. Canali, and A. H. MacDonald, Phys. Rev. B 69, 045411 (2004).
79. J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).
80. N. W. Ashcroft and N. D. Mermin, Solid State Physics, Holt, Rinehart and Winston, New York (1976).
81. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
82. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
83. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
84. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 ( 1980).
85. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
86. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
87. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B 26, 4371 (1982).
88. R. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford Univeristy Press, New York (1989).
89. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim (2001).
90. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge Univeristy Press, Cambridge (2004).
91. D. J. Wales and J. P. K. Doye, J. Phys. Chem. A 101, 5111 (1997).
92. M. Hestenes and E. Stiefel, J. Res. Nat. Bur. Standards 49, 409 (1952).
93. S. T. Bromley and E. Flikkema, Phys. Rev. Lett. 95, 185505 ( 2005).
94. P. J. Hsu and S. K. Lai, J. Chem. Phys. 124, 044711 (2006).
95. J. P. K. Doye and D. J. Wales, Phys. Rev. B 59, 2292 (1999).
96. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science 220, 671 (1983).
97. S. Ma and G. Wang, J. Mol. Struc.: THEOCHEM 767, 75 (2006).
98. S. Darby, T. V. Mortimes-Jones, R. L. Johnston, and C. Roberts, J. Chem. Phys. 116, 1536 (2002).
99. S. Bulusu, S. Yoo, and X. C. Zeng, J. Chem. Phys. 122, 164305 ( 2005).
100. B. Hartke, Phys. Chem. Chem. Phys. 5, 275 (2003).
101. http://mathworld.wolfram.com/
102. A. L. Mackay, Acta. Cryst. 15, 916 (1962).
103. E. G. Noya and J. P. K. Doye, J. Phys. Chem. 124, 104503 (2006).
104. J. P. K. Doye, Phys. Rev. B 68, 195418 (2003).
105. S. Ino, J. Phys. Soc. Jpn. 27, 941 (1969).
106. F. Baletto, C. Mottet, and R. Ferrando, Phys. Rev. B 66, 155420 (2002).
107. F. Baletto, R. Ferrando, A. Fortunelli, F. Montalenti, and C. Mottet, J. Chem. Phys. 116, 3856 (2002).
108. R. H. Leary and J. P. K. Doye, Phys. Rev. E 60, R6320 (1999).
109. A. A. Shvartsburg and M. F. Jarrold, Phys. Rev. A 60, 1235 ( 1999).
110. G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto, and R, Ferrando, Phys. Rev. Lett. 93, 105503 (2004).
111. D. Reinhard, B. D. Hall, P. Berthoud, S. Valkealahti, and R. Monot, Phys. Rev. Lett. 79, 1459 (1997).
112. J. P. K. Doye and F. Calvo, J. Chem. Phys. 116, 8307 (2002).
113. G. Wulff, Z Kryst Mineral 34, 449 (1901).
114. V. A. Mandelshtam and P. A. Frantsuzov, J. Phys. Chem. 124, 204511 (2006).
115. N. V. Krainyukova, Thin Solid Films 515, 1658 (2006).
116. W. D. Knight, K. Clemenger, W. A. de Heer, W. A. Saunders, M. Y. Chou, and M. L. Cohen, Phys. Rev. Lett. 52, 2141 (1984).
117. S. K. Lai, P. J. Hsu, K. L. Wu, W. K. Liu, and M. Iwamatsu, J. Chem. Phys. 117, 10715 (2002).
118. M.-W. Sung, R. Kawai, and H. Weare, J. Phys. Rev. Lett. 73, 3552 (1994).
119. V. Kumar and Y. Kawazoe, Phys. Rev. B 63, 075410 (2001).
120. Q. Wang, Q. Sun, J.-Z. Yu, B.-L. Go, Y. Kawazoe, and Y. Hashi, Phys. Rev. A 62, 063203 (2000).
121. K. E. Schriver, J. L. Persson, E. C. Honea, and R. L. Whetten, Phys. Rev. Lett. 64, 2539 (1989).
122. B. Kiran, S. Bulusu, H.-J. Zhai, S. Yoo, X. C. Zeng, and L.-S. Wang, PNAS 102, 961 (2005).
123. S. Chacko, D. G. Kanhere, and I. Boustani, Phys. Rev. B 68, 035414 (2003).
124. S. Chacko, K. Josbi, and D. G. Kanhere, Phys. Rev. Lett. 92, 135506 (2004).
125. M. K. Awad, K. S. Khairos, and M. A. Diab, Polymer Degrad Stability 46, 165 (1994).
126. M. Watanabe, D. Ishimaru, N. Mizorogi, M. Kiuchi, and J. Aihara, J. Mol. Struc.: THEOCHEM 726, 11 (2005).
127. A. Sieck, T. Frauenheim, and K. A. Jackson, Phys. Stat. Sol. B 240, 537 (2003).
128. A. M. Mazzone, Phys. Rev. B 56, 15926 (1997).
129. A. A. Shvartsburg and M. F. Jarrold, Chem. Phys. Lett. 317, 615 (2000).
130. J. P. K. Doye, Comput. Mat. Sci. 35, 227 (2006).
131. T. Pawluk, Y. Hirata, and L. Wang, J. Phys. Chem. B 109, 20817 ( 2005).
132. F. Baletto, C. Mottet, and R. Ferrando, Phys. Rev. Lett. 84, 5544 (2000).
133. K. Michaelian, N. Rendón, and I. L. Garzón, Phys. Rev. B 60, 2000 (1999).
134. J. Oviedo and R. E. Palmer, J. Chem. Phys. 117, 9548 (2002).
135. V. G. Grigoryan, D. Alamanova, and M. Springborg, Phys. Rev. B 73, 115415 (2006).
136. M. Kabir, A. Mookerjee, and D. G. Kanhere, Phys. Rev. B 73, 224439 (2006).
137. T. M. Briere, M. H. Sluiter, V. Kumar, and Y. Kawazoe, Phys. Rev. B 66, 064412 (2002).
138. V. Kumar and Y. Kawazoe, Phys. Rev. B 66, 144413 (2002).
139. M. B. Knickelbein, Phys. Rev. Lett. 86, 5255 (2001).
140. C. Barreteau, M. C. Desjonquerès, and D. Spanjaard, Eur. Phys. J. D 11, 395 (2000).
141. W. Fa, C. Luo, and J. Dong, J. Chem. Phys. 125, 114305 (2006).
142. W. Fa, C. Luo, and J. Dong, Phys. Rev. B 71, 245415 (2005).
143. X. Liu, M. Bauer, H. Bertagnolli, E. Roduner, J. van Slagere, and F. Phillipp, Phys. Rev. Lett. 97, 253401 (2006).
144. Z. Zhang, W. Hu, and S. Xiao, J. Chem. Phys. 122, 214501 (2005).
145. F. Baletto, C. Mottet, and R. Ferrando, Phys. Rev. B 63, 155408 (2001).
146. Y. Y. Gafner, S. L. Gafner, and P. Entel, Phys. Solid State 46, 1327 (2004).
147. C. Rey, L. J. Gallego, J. García-Rodeja, J. A. Alonso, and M. P. Iñiguez, Phys. Rev. B 48, 8253 (1993).
148. C. Köhler, G. Seifert, and T. Frauenbeim, Comput. Mat. Sci. 35, 297 (2006).
149. M. L. Tiago, Y. Zhou, M. M. G. Alemany, Y. Saad, and J. R. Chelikowski, Phys. Rev. Lett. 97, 147201 (2006).
150. P. Nava, M. Seierka, and R. Ahlrichs, Phys. Chem. Chem, Phys. 5, 3372 (2003).
151. F. W. Payne, W. Jiang, and L. A. Bloomfield, Phys. Rev. Lett. 97, 193401 (2006).
152. Y. H. Yao, X. Gu, M. Ji, X. G. Gong, and D.-S. Wang, Phys. Lett. A 360, 629 (2007).
153. J. L. Rodríguez-López, F. Aguilera-Granja, K. Michaelian, and A. Vega, Phys. Rev. B 67, 174413 (2003).
154. K. L. Wu, S. K. Lai, and S. D. Lin, Mol. Simulat. 31, 399 (2005).
155. W. Zhang, X. Ran, H. Zhao, and L. Wang, J. Chem. Phys. 121, 7717 (2004).
156. H. Oymak and Ş. Erkoç, Phys. Rev. A 66, 033202 (2002).
157. Ş. Erkoç and H. Oymak, J. Phys. Chem. B 107, 12118 (2003).
158. N. O. Jones, B. V. Reddy, F. Rasouli, and S. N. Khanna, Phys. Rev. B 72, 165411 (2005).
159. M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 034306 ( 2005).
160. S. K. Nayak and P. Jena, J. Am. Chem. Soc. 121, 644 (1999), and references therein.
161. G. H. Lee, H. H. Seung, J. W. Jeong, B. J. Choi, S. H. Kim, and R. Hyeong-C., J. Am. Chem. Soc. 124, 12094 (2002).
162. Q. Sun, M. Sakurai, Q. Wang, and J. Z. Yu, Phys. Rev. B 62, 8500 (2000).
163. Q. Wang, Q. Sun, M. Sakurai, J. Z. Yu, B. L. Gu, K. Sumiyama, and Y. Kawazoe, Phys. Rev. B 59, 12672 (1999).
164. A. C. Reber, S. N. Khanna, J. S. Hunjan, and M. R. Beltrán, Chem. Phys. Lett. 428, 376 (2006).
165. A. Jain, V. Kumar, and Y. Kawazoe, Comp. Mater. Sci. 36, 258 ( 2006).
166. S. F. Vyboishchikov and J. Sauer, J. Phys. Chem. A 105, 8588 ( 2001).
167. S. Hamad, C. R. A. Catlow, and S. M. Woodley, J. Phys. Chem. B 109, 15741 (2005).
168. R. Q. Zhang, M. W. Zhao, and S. T. Lee, Phys. Rev. Lett. 93, 095503 (2004).
169. F. Finocchi and C. Noguera, Phys. Rev. B 53, 4989 (1996).
170. M. J. Lundqvist, M. Nilsing, P. Persson, and S. Lunell, Int. J. Quantum Chem. 106, 3214 (2006).
171. F. Baletto, C. Mottet, and R. Ferrando, Phys. Rev. Lett. 90, 135504 (2003).
172. E. Francisco, A. M. Pendàs, and M. A. Blanco, J. Chem. Phys. 123, 234305 (2005).
173. F. F. Guimarães, J. C. Belchior, R. L. Johnston, and C. Roberts, J. Chem. Phys. 116, 8327 (2002).
174. J. K. Kazimirski and V. Buch, J. Phys. Chem. A 107, 9762 (2003).
175. S. Bulusu, S. Yoo, E. Aprà, S. Xantheas, and X. C. Zheng, J. Phys. Chem. Lett. A 110, 11781 (2006).
176. A. Khan, J. Chem. Phys. 125, 024307 (2006).
177. H. M. Lee, S. B. Suh, P. Tarakeshwar, and K. S. Sim, J. Chem. Phys. 122, 044309 (2005).
178. S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni, and S. Gadre, J. Phys. Chem. A 105, 10525 (2001).
179. J. Sadlej, Chem. Phys. Lett. 333, 485 (2001).
180. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
181. Ş. Erkoç and E. Güneyler, Physica E 8, 40 (2000).
182. Ş. Erkoç, H. Kökten, and Z. Güvenç, Eur Phys. J. D 13, 361 (2001).
183. L. Amirouche and Ş. Erkoç, Phys. Rev. A 68, 043203 (2003).
184. L. Amirouche and Ş. Erkoç, J. Cryst. Growth 275, e361 (2005).
185. C. Ghosh, S. Pal, B. Goswami, and P. Sarkar, Chem. Phys. Lett. 407, 498 (2005).
186. T. Oku, A. Nishiwaki, and I. Narita, Physica B 351, 184 (2004).
187. V. Tozzini, F. Buda, and A. Fasolino, J. Phys. Chem. B 105, 12477 (2001).
188. H.-S. Wu, X.-Y. Cui, and X.-H. Xu, J. Mol. Struc.: THEOCHEM 717, 107 (2005).
189. J. Zhao, R.-M. Xie, X. Zhou, X. Chen, and W. Lu, Phys. Rev. B 74, 035319 (2006).
190. J. M. Maxtain, J. M. Mercero, J. E. Fowler, and J. M. Ugalde, Phys. Rev. A 64, 053201 (2001), and references therein.
191. R. Jose, N. U. Zhanpeisov, H. Fukumura, Y. Baba, and M. Ishikawa, J. Am. Chem. Soc. 128, 629 (2006).
192. A. Puzder, A. J. Williamson, F. Gygi, and G. Galli, Phys. Rev. Lett. 92, 217401 (2004).
193. J. Lu and S. Nagase, Phys. Rev. Lett. 90, 115506 (2003).
194. S. Mahtout and M. A. Belkhix, Phys. Lett. A 360, 384 (2006).
195. P. A. Marcos, J. A. Alonso, M. J. López, and E. Hernández, Compos. Sci. Technol. 63, 1499 (2003).
196. Z. Cai-Rong, C. Hong-Shan, X. Guang-Ji, C. Yu-Hong, and Z. Hao-Li, J. Mol. Struc.: THEOCHEM 805, 161 (2006).
197. G. Seifert, J. Tamuliene, and S. Gemming, Comput. Mat. Sci. 35, 316 (2006).
198. S. Krüger, S. Vent, F. Nörtemann, M. Staufer, and N. Rösch, J. Chem. Phys. 115, 2082 (2001).