Calculation of the cohesive energy of metallic nanoparticles by the Lennard–Jones potential
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W. H. Qi a, 
, 
, M. P. Wang a and W. Y. Hu b
a School of Materials Science and Engineering, Central South University, Changsha 410083, China
b Department of Applied Physics, Hunan University, Changsha 410082, China
Received 15 July 2003;
Revised 13 October 2003;
accepted 18 October 2003.
Available online 24 December 2003.
Abstract
The cohesive energy of metallic nanoparticles has been studied by Lennard–Jones potential. It is found that the Lennard–Jones potential can be used to calculate the cohesive energy of metallic nanoparticles by considering the size-dependent potential parameters. It is predicted that the cohesive energy of small particles decreases with decreasing the particle size, which is consistent with the experimental values of Mo and W nanoparticles.
Author Keywords: Author Keywords: Lennard–Jones potential; Cohesive energy; Nanoparticles
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Article Outline
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Fig. 1. Potential parameter A12 of simple cubic structure as a function of particle size n.
Fig. 2. Potential parameter A6 of simple cubic structure as a function of particle size n.
Fig. 3. Potential parameter A12 of body-centered cubic structure as a function of particle size n.
Fig. 4. Potential parameter A6 of body-centered cubic structure as a function of particle size n.
Fig. 5. Potential parameter A12 of face-centered cubic structure as a function of particle size n.
Fig. 6. Potential parameter A6 of face-centered cubic structure as a function of particle size n.
Fig. 7. The particle size dependence of the cohesive energy of simple cubic nanoparticles.
Fig. 8. The particle size dependence of the cohesive energy of body centered cubic nanoparticles.
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