<abstract xmlns="http://www.w3.org/1999/xhtml"><p> Formation and fragmentation of beryllium clusters up to 100 atoms were studied using molecular dynamics trajectory simulations. Association rate constants of a single Be atom attachment to Ben clusters, n = 2-20, 30, 40, 50, 60, 70, 80, 90 and 100, and dissociation rate constants of these clusters were calculated directly. Dependence of the dissociation rate constants on temperature is strong and follows the Arrhenius equation. An analysis of the dissociation reactions has shown that beryllium clusters dissociate mainly into single Be atoms. The monomer association reaction depends weakly on temperature but strongly on the size of the cluster.</p></abstract>

Formation and fragmentation of beryllium clusters up to 100 atoms were studied using molecular dynamics trajectory simulations. Association rate constants of a single Be atom attachment to Ben clusters, n = 2-20, 30, 40, 50, 60, 70, 80, 90 and 100, and dissociation rate constants of these clusters were calculated directly. Dependence of the dissociation rate constants on temperature is strong and follows the Arrhenius equation. An analysis of the dissociation reactions has shown that beryllium clusters dissociate mainly into single Be atoms. The monomer association reaction depends weakly on temperature but strongly on the size of the cluster.

Thermal rate constants of beryllium clusters in gas phase

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

{"article-title":"Thermal rate constants of beryllium clusters in gas phase"}

Formation and fragmentation of beryllium clusters up to 100 atoms were studied using molecular dynamics trajectory simulations. Association rate constants of a...

Thermal rate constants of beryllium clusters in gas phase

Pubblicato online: 29 dic 2017

Pagine: 115 - 122

DOI: https://doi.org/10.1515/acs-2017-0020

Parole chiave
beryllium clusters, molecular dynamics, thermal equilibrium rate constants

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Thermal rate constants of beryllium clusters in gas phase

Pubblicato online: 29 dic 2017

Pagine: 115 - 122

DOI: https://doi.org/10.1515/acs-2017-0020

Parole chiaveberyllium clusters, molecular dynamics, thermal equilibrium rate constants

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Parole chiave
beryllium clusters, molecular dynamics, thermal equilibrium rate constants