CRYSTALLIZATION OF BIMETALLIC NANOPARTICLES: EFFECT OF ATOMIC SIZE MISMATCH AND EXTERNAL PRESSURE

• Main Authors: V.S. Myasnichenko, P.M. Ershov, S.S. Bogdanov, K.G. Savina, P.V. Matrenin
• Format: Article
• Language: Russian
• Published: Tver State University 2020-12-01
• Series: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
• Subjects: bimetallic nanoparticles; molecular dynamics; structural transformation; icosahedron; external pressure; size mismatch
• Online Access: https://physchemaspects.ru/2020/doi-10-26456-pcascnn-2020-12-274/

In this work, molecular dynamics simulation is carried out of crystallization of bimetallic Co — Au nanoparticles from the melt with various compositions. The effects of the dimensional mismatch between the atomic radii and external pressure on the final configurations cooled up to the temperature 100 K was studied. It was found that the specific potential energy for the bimetallic Co — Au nanoparticle increases with an increase in external pressure. Besides, as the external pressure increases, structural changes occur, namely, the average number of icosahedral atoms inside the cluster changes in a nonlinear character. The dependence of the specific potential energy of bimetallic Co — Au nanoparticles of various compositions on the coefficient of the dimensional mismatch ξ is more complex. The minimum for the gold-enriched composition and equiatomic composition is observed at the values ξ = 1,09 and ξ = 1,15, respectively.