Density Functional Theory Applying in the Computation to the Properties of Copper Surface

Abstract:

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The properties of different Cu surface were studied by the pseudo-potentials method based on density function theory. The lattice constant obtained with GGA(Generalized Gradient Approximation) is close to the experimental values than that with LDA(Local Density Approximation), so we adopt the GGA to simulate the cohesive energies and the surface energies of the Cu(100), Cu(110) and Cu(111) surface. The simulated results are shown to be in agreement with the macroscopic validity of the experimental measurements.

Info:

Periodical:

Materials Science Forum (Volumes 575-578)

Edited by:

Jitai NIU, Zuyan LIU, Cheng JIN and Guangtao Zhou

Pages:

612-615

DOI:

10.4028/www.scientific.net/MSF.575-578.612

Citation:

H. T. Cheng et al., "Density Functional Theory Applying in the Computation to the Properties of Copper Surface", Materials Science Forum, Vols. 575-578, pp. 612-615, 2008

Online since:

April 2008

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Price:

$35.00

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