CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2013, Vol. 30 ›› Issue (4): 596-604.

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Structures and Magnetic Properties of Ptn(n=1-9) Clusters:First-Principles Calculation

WEN Junqing1, ZHOU Hong1, ZHANG Chenjun2, WANG Junfeng1   

  1. 1. College of Science, Xi'an Shiyou University, Xi'an 710065, China;
    2. Institute of Modern Physics, Northwest University, Xi'an 710069, China
  • Received:2012-09-12 Revised:2012-12-07 Online:2013-07-25 Published:2013-07-25

Abstract: Structures,stabilities,and magnetic properties of Ptn(n=1-9) are calculated with generalized gradient approximation functional BPW91 and three-parameter hybrid density functional B3LYP in density functional theory.The methods give same stable structures and same lowest-energy structures but different stable order of sub-stable structures.Average coordination numbers and average bond lengths in two methods have similar patterns.They increase with cluster size,and have a great increase at n=2-3 and a small increase at n=4-9.Analysis of energies by two methods show that there are greater values at n=2,5,8,which illustrate that corresponding clusters have high stabilities.Study of Pt clusters indicates that average magnetic moment oscillates with cluster size.It has a gradually decrease trend.It shows that two methods can describe structures,stabilities and magnetism of clusters.

Key words: Pt clusters, density functional theory, structures, stabilities, magnetism

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