Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

Thermal rate constants of beryllium clusters in gas phase

Ján Matúška *, Ivan Sukuba a

Institute of Physical Chemistry and Chemical Physics, FCHPT STU, Radlinského 9, Bratislava, Slovakia
a Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, SK-84248, Bratislava, Slovakia

E-mail: * jan.matuska@stuba.sk

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.

Keywords: beryllium clusters, molecular dynamics, thermal equilibrium rate constants

Full paper in Portable Document Format: acs_0282.pdf

Acta Chimica Slovaca, Vol. 10, No. 2, 2017, pp. 115—122, DOI: 10.1515/acs-2017-0020