REACTION DYNAMICS OF Ni_n (n =19 and 20) WITH D₂: DEPENDENCE ON CLUSTER SIZE, TEMPERATURE AND INITIAL ROVIBRATIONAL STATES OF THE MOLECULE

Abstract

The Ni n (n =19, 20) + D 2 (v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below 0.1 eV .

Estimation of cross sections for molecule-cluster interactions by using artificial neural networks

“…Similar trends were observed for different sizes of the clusters [19,20] and on surface reactivity [25][26][27][28]. Additionally, in our resent work [29] a detailed quasiclassical trajectory study of the reactions of the D 2 (v, j) molecule with the larger clusters, Ni 19 and Ni 20 , was reported at a wide range of temperatures of the clusters and of the rovibrational states of the molecule in order to reduce the scarcity in the literature. However, a detailed searching the CS calculations for all rovibrational states of the molecule and all interested temperatures of the clusters have not been realized due to the long run time consumption.…”

“…[29]. However, repeating the most relevant parts here may be necessary for the readers and clearness of the presentation.…”

“…Previously calculated CS values in Ref. [29] via molecular dynamics (MD) simulation have been used for training the ANNs. The deterministic nature of a nonlinear system allows extracting its functional structure from a time series using appropriate nonlinear techniques [30].…”

Effects of molecular rovibrational states and surface topologies for molecule-surface interaction: chemisorption dynamics of D2 collision with rigid Ni surfaces

“…This mechanism was also observed in the simulations of D 2 + Ni 13 collision system [26][27][28][29][30]. For the higher collision energies, the effect of the indirect mechanism is negligibly small [26][27][28][29][30][31][32]. The R-T energy transfer originates from the strong coupling between the rotational and translational degrees of freedom which pertains to the effective transfer of the rotational energy to the translational energy.…”

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS

“…In addition, the basic properties of metal clusters are believed to be an important link in understanding the fundamental mechanism of catalysis and other chemical transformations [5,6]. Recently, the study of adsorption of gases on clusters of noble and transition metals was carried out [7][8][9][10][11][12][13][14][15][16][17][18][19]. The effect of catalytic promotion is an interesting, but unanswered question related to the properties of impurities, such as alkali atoms on metal surfaces.…”