title: A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt-Cu bimetallic nanoclusters.
abstract: 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.
authors.affiliation: Department of Chemistry, Faculty of Basic Sciences, Hakim Sabzevari University, 96179-76487 Sabzevar, Iran. akbarzadehhamed@yahoo.com.
authors.forename: Hamed
authors.initials: H
authors.lastname: Akbarzadeh
authors.forename: Amir Nasser
authors.initials: AN
authors.lastname: Shamkhali
authors.forename: Mohsen
authors.initials: M
authors.lastname: Abbaspour
authors.forename: Sirous
authors.initials: S
authors.lastname: Salemi
authors.forename: Zeinab
authors.initials: Z
authors.lastname: Attaran