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Study on the Phase Transitions of Gold Nanoparticles Confined in Single-WalledCarbon Nanotubes Based on Molecular Dynamics Simulation(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2018年02期
Page:
66-
Research Field:
·化学·
Publishing date:

Info

Title:
Study on the Phase Transitions of Gold Nanoparticles Confined in Single-WalledCarbon Nanotubes Based on Molecular Dynamics Simulation
Author(s):
Wei Song; Yu Youquan; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
Keywords:
gold nanoparticle; carbon nanotube; melting mechanism; molecular dynamics simulation
PACS:
O643.1
DOI:
10.3969/j.issn.1001-4616.2018.02.012
Abstract:
The preparation and properties of metal-supported catalysts have been topics in the field of catalysis during recent years. In current work,molecular dynamics(MD)simulation is applied to investigate the structure and phase transitions of the gold nanoparticles confined in armchair single-walled carbon nanotubes((n,n)-SWNTs)during heating and cooling processes. The results indicate that at room temperature,the confined gold nanoparticles adopt two different types of cylindrical multishell structures. Based on MD simulations,an interesting phenomenon is observed,that is,when the size of the confined gold nanoparticles increases,the melting points of gold nanoparticles decrease gradually. For the confined gold nanoparticles,the order-disorder transformation of atoms of each layer is an essential structure characteristic of the melting transition.

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Last Update: 2018-11-06