caa a22 4500 605489564 CHVBK 20210128100500.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1134/S1061933X15030187 doi (NATIONALLICENCE)springer-10.1134/S1061933X15030187 Quantum-chemical simulation of nanoparticle formation from copper carboxylates [Elektronische Daten] [M. Solov'ev, V. Irzhak] The DFT B3LYP/6-31G** quantum-chemical method has been employed to study the structure of copper carboxylate complexes and clusters composed of copper atoms and carboxylate molecules. Peculiarities of nanoparticle formation from the carboxylates under the conditions of their clustering have been considered. It has been established that the growth of Cu(1+) complexes begins from structures containing three copper atoms, while a complex containing two copper atoms is thermodynamically disadvantageous. The complexation is accompanied by the passage from a bidentate-cyclic carboxylate-metal coordination, which is typical of a monomeric salt, to a bidentate-bridging coordination. As the size of a complex increases, the energy of the attachment of a salt molecule and a metal atom to the growing nanoparticle increases, tending to some limit. It has been shown that nucleation of a nanoparticle may be accompanied by an additional stabilization via the direct coordination of a metal atom with a carboxyl group. The direction of the process to the formation of either metal nanoparticles or mixed clusters is determined by the gain in the Gibbs free energy. Pleiades Publishing, Ltd., 2015 Solov'ev M. Yaroslavl State Technical University, Moskovskii pr. 88, 150023, Yaroslavl, Russia aut Irzhak V. Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Akademika Semenova 1, 142432, Chernogolovka, Moscow oblast, Russia aut Colloid Journal Pleiades Publishing 77/3(2015-05-01), 353-358 1061-933X 77:3<353 2015 77 10595 https://doi.org/10.1134/S1061933X15030187 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S1061933X15030187 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Solov'ev M. Yaroslavl State Technical University, Moskovskii pr. 88, 150023, Yaroslavl, Russia aut NATIONALLICENCE 700 1- Irzhak V. Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Akademika Semenova 1, 142432, Chernogolovka, Moscow oblast, Russia aut NATIONALLICENCE 773 0- Colloid Journal Pleiades Publishing 77/3(2015-05-01), 353-358 1061-933X 77:3<353 2015 77 10595