Effect of chemical interaction on the stability of metal clusters in FCC metals
Tóm tắt
Structural stability of small Ni, Al, and Au metal clusters with a number of atoms close to N = 55 and 147 has been studied by the method of molecular dynamics with the use of realistic potentials of interatomic interaction. It has been shown that in Ni, in which the icosahedral configuration is most stable, the mass spectrum predominantly contains peaks, which correspond to N = 55 and 147. At the same time, for Au and Al clusters, the consequence of magic numbers differs from that specified by the close packing of atoms, and its realization depends on experimental conditions. The results obtained allow concluding that the position of peaks in the mass spectrometric experiments with small clusters is determined by morphological features of the structural state, which depend on the character of interatomic interaction.
Tài liệu tham khảo
Y. Ding, M. Chen, and J. Erlebacher, “Metallic Mesoporous Nanocomposites for Electrocatalysis,” J. Am. Chem. Soc. 126(22), 6876–6877 (2004).
Hieda R. G. Mitsunori, M. Dixon, T. Daniel, et al., “Ultrasensitive Quartz Crystal Microbalance with Porous Gold Electrodes,” Appl. Phys. Lett. 84, 628 (2004).
P. Jensen, “Growth of Nanostructures by Cluster Deposition: Experiments and Simple Models,” Rev. Mod. Phys. 71(5), 1695–1737 (1999).
A. A. Vikarchuk and A. P. Volenko, “Pentagonal Copper Crystals: Various Growth Shapes and Specific Features of Their Internal Structure,” Fiz. Tverd. Tela 47(2), 339–344 (2005) [Phys. Solid State 47 (2), 352–356 (2005)].
S. Sugano and H. Koizumi, Microcluster Physics (Springer, Berlin, 1998), pp. 236–370.
D. J. Wales and J. P. K. Doye, “Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms,” J. Chem A 101, 5111–5116 (1997) (arXiv:condmat/9803344).
J. P. K. Doye and D. J. Wales, “Structural Consequences of the Range of the Interatomic Potential: A Menagerie of Clusters,” J. Chem. Soc, Far. Trans. 93, 4233 (1997) (arXiv:cond-mat/9709201).
Cambridge Cluster Database at http://brian.ch.cam.ac.uk
J. P. K. Doye and D. J. Wales, “Global Minima for Transition Metal Clusters Described by Sutton-Chen Potentials,” New J. Chem. 22, 733–744 91998) (arXiv:condmat/9711038).
J. M. Soler, M. R. Beltran, K. Michaelian, et al., “Metallic Bonding and Cluster Structure,” Phys. Rev. 61, 5771–5780.
S. C. Hendy and B. D. Hall, “Molecular Dynamics Simulations of Lead Clusters,” Phys. Rev B: Condens. Matter 64, 085425 (2001) (arXiv:cond-mat/0012167).
I. A. Solov’yev, A. V. Solov’yev, and W. Greiner, “Cluster Growing Process and Sequence of Magic Numbers,” Phys. Rev. Lett. 90, 053401.
Yu. N. Gornostyrev, I. N. Kar’kin, M. I. Katsnel’son, and A. V. Trefilov, “Evolution of the Atomic Structure of Metal Clusters upon Heating and Cooling: Computer Simulation of FCC Metals,” Fiz. Met. Metalloved. 96(2), 19–29 (2003) [Phys. Met. Metallogr. 96 (2), 135–144 (2003)].
A. F. Volter and S. P. Chen, “Accurate Interatomic Potentials for Ni, Al, and Ni3Al,” Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
F. Ercolessi and J. B. Adams, “Interatomic Potentials from First-Principles Calculations: The Force-Matching Method,” Europhys. Lett. 26(8), 583–588 (1994).