Molecular dynamical simulations of melting behaviors of metal clusters

Abstract

The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55-and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

“…In contrast, Ag 55 was found in many theoretical studies as an icosahedron with two complete geometrical shells. Note that as far as we are aware of, the only investigations of the caloric curves for gold and silver cluster clusters with size N=55 were done in the framework of EAM potentials 26,56 . We analyze the different thermodynamical behavior of the silver and gold clusters, based on the correlation between the density of isomers, the isomerization gaps and the characteristic of the solid-to-liquid transition.…”

“…Mainly two studies, both using EAM-type potentials, have investigated the melting of gold and silver clusters for size N=55. Hamid et al conducted an EAM-type study on several metal clusters emphasizing the crossover between icosahedral I h and f cc O h morphologies and determined the caloric curves 56 . For Au 55 , they found a melting temperature close to 400K, quite far from the one determined in the present study (T melt = 1154K).…”

Structural and magnetic properties of large cobalt clusters

“…Calculations performed so far have been limited to selected small clusters owing to the intense computational load involved, and the predicted results often exhibit important discrepancies among themselves. 8,10,11,14,[29][30][31][32][33][34][35] Moreover, despite its great relevance, available experimental techniques remain unable to give a complete description of these phenomena. 15,25,36 Specifically, experimental methods cannot provide us detailed structural information for a cluster of a given size, nor confirm whether the cluster is in structural equilibrium.…”

Моделирование Взаимодействия Двудольных Биметаллических Кластеров С Низкоэнергетическими Кластерами Аргона

“…Об-зор экспериментальных методов исследования атомных кластеров, в том числе способов их получения, пред-ставлен в работах [16,17]. Наряду с теоретическими и экспериментальными подходами широко применяются также различные виды компьютерного моделирования, в частности метод классической молекулярной динами-ки [18][19][20].…”