物理学报Issue(19)：184-190,7.DOI:10.7498/aps.62.193601
基于粒子群算法的Pt-Pd合金纳米粒子的稳定结构研究
Particle swarm optimization investigation of stable structures of Pt-Pd alloy nanoparticles
摘要
Abstract
Pt-Pd alloy nanoparticles exhibit better catalytic activity and selectivity than pure Pt and Pd ones, and thus to explore their stable structures is crucial for understanding the catalytic performance of nanoparticles. In this paper, the particle swarm optimization algorithm and the quantum Sutton-Chen potentials are employed to investigate the stable structures of tetrahexahedral Pt-Pd alloy nanoparticles with different sizes and different composition. Results show that in Pt-Pd alloy nanoparticles, Pt atoms are preferential to locate of the core and Pd atoms to occupy the surface. Furthermore, the more symmetrical and ordered the structure, the lower the energy of the structure. The Warren-Cowley chemical short-range order parameters of three different sizes of nanoparticles increase accordingly with rising fraction Pt. The segregation degree of small sized nanoparticle is more remarkable than large sized one for the same content of Pt.关键词
合金纳米粒子/粒子群算法/稳态结构Key words
alloy nanoparticles/particle swarm optimization/stable structure引用本文复制引用
刘暾东,陈俊仁,洪武鹏,邵桂芳,王婷娜,郑骥文,玉华..基于粒子群算法的Pt-Pd合金纳米粒子的稳定结构研究[J].物理学报,2013,(19):184-190,7.基金项目
国家自然科学基金(批准号:51271156)和中央高校基本科研业务费(批准号:2012121010)资助的课题 （批准号:51271156）
