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Vacancy formation energies of elemental metals and corresponding nanoparticles
Xie Dan 1 * #,Wang Mingpu 1,Cao Lingfei 2,Qi Weihong 2
1.School of Materials Science and Engineering, Central South University
2.School of Materials Science and Engineering- Central South University
*Correspondence author
#Submitted by
Subject:
Funding: 国家自然科学基金(No.50401010)
Opened online:12 September 2005
Accepted by: none
Citation: Xie Dan,Wang Mingpu,Cao Lingfei.Vacancy formation energies of elemental metals and corresponding nanoparticles[OL]. [12 September 2005] http://en.paper.edu.cn/en_releasepaper/content/2850
 
 
A simplified but valid model for vacancy formation energies of elemental metals and corresponding nanoparticles is established. The predicted results on vacancy formation energies of the formulae for 57 A1~A4 and sc elemental crystals are in agreement with most corresponding experimental values, semi-empirical results and first-principle calculations found in literatures. The predictions of size dependent vacancy formation energies of nanoparticles are discussed as well.
Keywords:Modelling; Vacancy formation energy; Bonding; Metallic; Nanostructure
 
 
 

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