Molecular nanoclusters dynamics

Campbell T, Kalia RK, Nakano A, Vashishta P, Ogata S, Rodgers S (1999) Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers. Phys Rev Lett 82(24) 4866 t869... 

Dynamics of Oxidation of Aluminum Nanoclusters Using Variable Charge Molecular-Dynamics Simulation on Parallel Computers. 

The structures of hydrogenated Si nanocrystals and nanoclusters were studied using the empirical tight-binding optimizations and molecular dynamics simulations [88]. It was shown that the structural properties of the hydrogen-saturated Si nanocrystals have little size effect, contrary to their electronic properties. The surface relaxation is quite small in the hydrogen-saturated Si nanocrystals, with a lat-... 

Theoretical studies of the properties of the individual components of nanocat-alytic systems (including metal nanoclusters, finite or extended supporting substrates, and molecular reactants and products), and of their assemblies (that is, a metal cluster anchored to the surface of a solid support material with molecular reactants adsorbed on either the cluster, the support surface, or both), employ an arsenal of diverse theoretical methodologies and techniques for a recent perspective article about computations in materials science and condensed matter studies [254], These theoretical tools include quantum mechanical electronic structure calculations coupled with structural optimizations (that is, determination of equilibrium, ground state nuclear configurations), searches for reaction pathways and microscopic reaction mechanisms, ab initio investigations of the dynamics of adsorption and reactive processes, statistical mechanical techniques (quantum, semiclassical, and classical) for determination of reaction rates, and evaluation of probabilities for reactive encounters between adsorbed reactants using kinetic equation for multiparticle adsorption, surface diffusion, and collisions between mobile adsorbed species, as well as explorations of spatiotemporal distributions of reactants and products. 

Molecular dynamics applied to nanotechnology metallic nanocluster interfaces... 

In the development of the electrode surface modification method, nano-regulation of the surface films with inorganic nanoclusters and molecular-level tracking of the dynamic phase transition are highlighted. Eor the in-situ characterization of such electrode surfaces covered with a monolayer-level organic film or organic molecule-nanocluster hybrid film, UV-visible reflectance spectroscopy... 

S. A. Komiy, V. I. Pokhmurskiy, V. I. Kopylets Quantum chemical and molecular dynamical studies of oxygen interaction with R X and Pd X (X-first row transition metals) binary nanoclusters, Proc. 3rd International Symposium "Methods and Applications of Computational Chemistry", Odessa (Ukraine), 2009, p. 87. 

Huang, S.-P. Balbuena, P. B. Platinum Nanoclusters on Graphite Substrates A Molecular Dynamics Study. Mol. Phys. 2002,100, 2165-2174. 

Lamas EJ, Balbuena PB. Adsorbate. Effeets on structiue and shape of supported nanoclusters a molecular dynamics study. J Ph Chem B 2003 107 11682-9. 

Huang SP, Balbuena PB. Platinum nanoclusters on graphite substrates a molecular dynamics study. Molecular Phys 2002 100.13 2165—74. 

Lamas, E. J. and Balbuena, P. B. 2003. Adsorbate effects on structure and shape of supported nanoclusters A molecular dynamics study, 107(42),... 

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