The structural and electronic effects produced by several gold atoms embedded into sulfur
vacancies of molybdenum disulfide monolayers are assessed theoretically for the first time …

The ternary alloy Fe x Co y Ni z nanoparticles are of interest in both theoretical and
experimental aspects, particularly due to the possible technological applications and due to …

Аннотация Систематизированы и обобщены данные последних 15 лет о физико-
химических характеристиках специфических химических соединений, образованных …

The search for a catalyst for the reduction of nitrous oxide (N2O) is now imperative, as this
molecule is a very dangerous pollutant. We found that the low-symmetry Pt8 cluster presents …

Abstract Characterization of the structural and electronic properties of binary iron‐carbon
clusters composed by six iron atoms and with up to nine carbon atoms was carried out with …

Transition metal alloy nanoparticles are of interest both theoretically and experimentally,
particularly due to their potential technological applications, and to their novel structural and …

Inspired by the experimental discovery of magic numbers we present a first study using
density functional theory for the structure and properties of neutral and cationic Bi6Cu3 and …

Transition metal alloy nanoparticles are of interest both theoretically and experimentally,
particularly due to their potential technological applications, and to their novel structural and …

Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are
integers and k+ l+ m= 4, are investigated. These clusters are generated and studied by …

The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are
integers and x+ y+ z= 6 are investigated. Both SVWN and B3LYP exchange-correlation …