Abstract.
The energetics of large multiply twined particles (MTPs) such as decahedra with fivefold symmetry, face-centred cubic (fcc) and hexagonal close-packed (hcp) clusters in size from 2000 to ~45000 atoms was numerically analysed. Clusters were relaxed freely under the Lennard-Jones pair potential to the energy minimum. The essential extension of size compared to previous studies and the additional shape-optimisation of hcp and fcc clusters as well as truncated decahedra appears to be of high importance in the potential energy analysis. The best-optimised decahedra were confirmed to be the most favourable structure from 2000 to ~105 atoms. Only in the short size interval, above N ∼10000 atoms, the best-optimised fcc clusters and simplest Marks' decahedra could alternate, while above N ∼14000 atoms does the shape-optimised hcp structure be proved to become more favourable for single crystal particles compared to the best-optimised fcc structure. Depending on shapes and sizes, decahedra and hcp clusters can alternate in the wide size interval above N ∼ 14000 atoms and presumably form the mixed abundances of clusters belonging to the both symmetries. Finally, the upper limit for stable MTPs was estimated to be about N ∼105 atoms, while above only the hcp clusters are the most favourable.
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References
L.D. Marks, Philos. Mag. A 49, 81 (1984)
A. Howie, L.D. Marks, Philos. Mag. A 49, 95 (1984)
B.W. van de Waal, The FCC/HCP Dilemma (B. V. Febodruk, Enschede, 1997)
B.W. van de Waal, J. Chem. Phys. 90, 3407 (1989)
B. Raoult et al., Philos. Mag. B 60, 881 (1989)
B.W. van de Waal, J. Chem. Phys. 98, 4909 (1993)
J. Xie et al., J. Chem. Phys. 91, 612 (1989)
C.L. Cleveland et al., Z. Phys. D 40, 503 (1997)
C.L. Cleveland, U. Landman, J. Chem. Phys. 94, 7376 (1991)
C.L. Cleveland et al., Phys. Rev. Lett. 79, 1873 (1997)
C.L. Cleveland et al., Phys. Rev. Lett. 81, 2036 (1998)
C.L. Cleveland et al., Phys. Rev. B 60, 5065 (1999)
H.-S. Nam et al., Phys. Rev. Lett. 89, 275502 (2002)
T. Ikeshoji et al., Phys. Rev. E 63, 031101 (2001)
J. Farges et al., J. Chem. Phys. 78, 5067 (1983)
J. Farges et al., J. Chem. Phys. 84, 3491 (1986)
B.W. van de Waal et al., Chem. Phys. Lett. 331, 57 (2000)
O.G. Danylchenko et al., Fiz. Nizk. Temp. 30, 226 (2004) (Low Temp. Phys. 30, 166 (2004))
S.I. Kovalenko et al., Chem. Phys. Lett. 250, 309 (1996)
O.G. Danylchenko et al., 30, 986 (2004) (Low Temp. Phys. 30, 743 (2004))
D. Reinhard et al., Phys. Rev. Lett. 79, 1459 (1997)
D. Reinhard et al., Phys. Rev. A 55, 7868 (1997)
D. Reinhard et al., Phys. Rev. B 58, 4917 (1998)
H. Hofmeister, in Encyclopedia of Nanoscience and Nanotechnology, edited by H.S. Nalwa (American Scientific Publishers, Los Angeles, 2004), Vol. 3, pp. 431–452
L.D. Marks, Rep. Prog. Phys. 57, 603 (1994)
M. Gillet, Surf. Sci. 67, 139 (1977)
V. Kiryukhin et al., Phys. Rev. Lett. 79, 1774 (1997)
S.I. Kiselev et al., Phys. Rev. B 65, 024517 (2001)
E.P. Bernard et al., Phys. Rev. B 69, 104201 (2004)
D.W. Brown et al., Phys. Rev. Lett. 81, 1019 (1998)
P. Huber, K. Knorr, Phys. Rev. B 60, 12657 (1999)
T. Hofmann et al., J. Low Temp. Phys. 140, 91 (2005)
D.E. Silva et al., Phys. Rev. Lett. 88, 155701 (2002)
D. Wallacher et al., J. Low Temp. Phys. 122, 313 (2001)
B. Schäfer et al., Mol. Phys. 89, 1057 (1996)
N.V. Krainyukova, B.W. van de Waal, Thin Solid Films 459, 169 (2004)
N.V. Krainyukova, Surf. Interf. Anal. 38, 469 (2006)
N.V. Krainyukova, Thin Solid Films 515, 1658 (2006)
J.E. Jones, A.E. Ingham, Proc. R. Soc. Lond. A 107, 636 (1925)
Rare Gas Solids, edited by M.L. Klein, J.A. Venables (Academic Press, London, 1976)
B.G. Bagley, Nature 208, 674 (1965)
S. Ino, J. Phys. Soc. Jpn 27, 941 (1969)
T.P. Martin, Phys. Rep. 273, 199 (1996)
S. Prasalovich et al., J. Chem. Phys. 123, 084317 (2005)
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Krainyukova, N. The energetics of large Lennard-Jones clusters: transition to the hexagonal close-packed structure. Eur. Phys. J. D 43, 45–48 (2007). https://doi.org/10.1140/epjd/e2007-00076-x
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DOI: https://doi.org/10.1140/epjd/e2007-00076-x