DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters

Ilker Demiroglu, Kezi Yao, Heider A Hussein, Roy L. Johnston

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)
231 Downloads (Pure)

Abstract

The global optimization of subnanometer Ru−Pt binary nanoalloys in the size range 2−8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru−Pt nanoalloys are discussed. The results revealed that
the maximum mixing tendency is achieved for 40−50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru−Ru bonds.
Original languageEnglish
Pages (from-to)10773-10780
JournalJournal of Physical Chemistry C
Volume121
Issue number20
Early online date22 Dec 2016
DOIs
Publication statusPublished - 25 May 2017

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