[HTML][HTML] Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

H Yang, E Goudeli, CJ Hogan - The Journal of chemical physics, 2018 - pubs.aip.org
In gas phase synthesis systems, clusters form and grow via condensation, in which a
monomer binds to an existing cluster. While a hard-sphere equation is frequently used to …

A density-functional theory study of Au13, Pt13, Au12Pt and Pt12Au clusters

J Sun, X **ing on a Au 12 cluster is investigated by
means of DFT molecular dynamics. Our results show that the experimentally confirmed 2D to …

Ab Initio Molecular Dynamics Simulations of Ti2 on C20 Collisions and C20Ti2 Configurations

F Muñoz, C Cardenas, J Rogan… - The Journal of …, 2013 - ACS Publications
The dynamics of the collision process of a titanium dimer against a C20 nanocluster in the
bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest …

Diversity characterization of binary clusters by means of a generalized distance

M Ramírez, J Rogan, JA Valdivia, A Varas… - Zeitschrift für …, 2016 - degruyter.com
We characterize, by means of the definition of a generalized distance, the differences and
similarities between binary nanoclusters. To define analytically, and to compute numerically …

Clusters as catalysts: advantages and challenges

S Gupta, N Kaur, I Kumari, N Goel - 2018 - books.rsc.org
In the past few decades, cluster science has evolved and grown swiftly to emerge as a new
subject in its own right with the realization that at nanoscale, matter behaves differently from …

Nanocluster collisions as a way to understand the role of d-shell polarization

M Kiwi, F Muñoz, G García, R Ramírez, J Rogan… - … of superconductivity and …, 2012 - Springer
Collision processes between single gold and rhodium atoms and gold and rhodium
nanoclusters, respectively, are used to study the interplay between the large elastic energies …

The role of d-orbital polarization on rhodium cluster collisions

F Muñoz, J Rogan, G García, JA Valdivia… - The European Physical …, 2011 - Springer
The effects due to d-orbital polarization in collision processes between a single rhodium
atom and a 12 atom rhodium cluster are investigated by means of ab initio molecular …