Closed-shell numbers and two-dimensional rare gas microclusters

• Published in: Journal of colloid and interface science 2003-02, Vol.258 (1), p.50-55
• Main Authors: Amano, Chikara, Urushibara, Takashi, Shiobara, Tomomine, Hatano, Reiko, Watanabe, Yuichi, Miyauchi, Osamu
• Format: Article
• Language: English
• Subjects: Chemistry; Closed-shell number; Colloidal state and disperse state; Exact sciences and technology; General and physical chemistry; Magic number; Microcluster; Molecular dynamics simulation; Physical and chemical studies. Granulometry. Electrokinetic phenomena; Rare gas; Surface; Two dimension
• ISSN: 0021-9797; 1095-7103
• DOI: 10.1016/S0021-9797(03)00026-2

The binding energy and the sublimation energy of two-dimensional rare gas microclusters have been calculated by the steepest gradient descent method, a kind of molecular dynamics simulation, up to 92 atoms. The stable structure of the microclusters is based on hexagonal forms. Unlike the three- dimensional case, most of the microclusters with closed-shell numbers 19, 37, 61, 91 in the hexagonal model do not show the property of magic numbers. The magic number 7 and the even–odd alternation in the range of 9–18 atoms have been reconfirmed. By a definition of the film, the minimal number of constituent atoms in a film has been estimated to be 6000. For Lennard–Jones microclusters, the contribution of remote atomic pairs other than the nearest neighbor ones to the total energy is significant, which results in the reduction of the interatomic distance from the equilibrium value for the Lennard–Jones potential.