On the formation of transient (Na19)2 and (Na20)2 cluster dimers from molecular dynamics simulations

doi:10.1016/0375-9601(94)00594-X

Physics Letters A

Volume 193, Issue 1, 19 September 1994, Pages 75-81

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Abstract

By using distance-dependent tight-binding molecular dynamics simulations, we discuss the possibilities to form (Na₁₉)₂ and (Na₂₀)₂ cluster dimers in sodium cluster-cluster collisions. In the case of Na₁₉+Na₁₉, we show that the formation of a prolate dimer-like (Na₁₉)₂ may depend on the initial relative orientations of the colliding clusters. A similar study for Na₂₀+Na₂₀ does not seen to show the same dependence on the initial orientations in the formation of the (Na₂₀)₂ cluster dimer.

References (9)

R. Schmidt et al.
Phys. Lett. A
(1991)
G. Seifert et al.
Phys. Lett. A
(1991)
O. Knospe et al.
Phys. Lett. A
(1993)
R. Schmidth et al.
Phys. Lett. A
(1993)
S. Saito et al.
Phys. Rev. Lett.
(1987)

There are more references available in the full text version of this article.

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On the formation of transient (Na19)2 and (Na20)2 cluster dimers from molecular dynamics simulations

Abstract

Phys. Lett. A

Phys. Lett. A

Phys. Lett. A

Phys. Lett. A

Phys. Rev. Lett.

On the formation of transient (Na₁₉)₂ and (Na₂₀)₂ cluster dimers from molecular dynamics simulations