A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt–Cu bimetallic nanoclusters
文献情報
Hamed Akbarzadeh, Amir Nasser Shamkhali, Mohsen Abbaspour, Sirous Salemi, Zeinab Attaran
In this work confinement of the Pt708Cu707 bimetallic nanocluster in single-walled carbon, boron nitride, and silicon carbide nanotubes was investigated using molecular dynamics simulation. The results of the calculations showed that at 50% composition, a eutectic-like behavior is seen during the melting–freezing process. Also, the Pt708Cu707 bimetallic nanocluster tends to have a core–shell like structure with a Pt-rich core and a Cu-rich shell, except for boron nitride nanotubes in which the nanocluster exhibits a completely different pattern on the tube wall. The Pt–Cu nanoclusters confined in boron nitride nanotubes are extremely extended on the tube wall in such a way that most of the nanotube–nanocluster interface is covered by a monolayer metal coating which can promise unique physical and chemical properties for these types of nanocomposites. Also, extension of the nanocluster on the substrate surface reduces its melting point.
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