VOLUME 6 NUMBER 2 (July to December 2013)

Phil. Sci. Lett. 2013 6 (2) 176-181
available online: October 25, 2013

*Corresponding author
Email Address: melanie.david@dlsu.edu.ph
Submitted: April 22, 2013
Revised: August 14, 2013
Accepted: August 15, 2013


First principle investigation ofatomic hydrogen adsorption onPd-doped MgB2

by Paul M. Abanador1 , Al Rey C. Villagracia1, Nelson B. Arboleda Jr.1,2, Melanie Y. David1*

1 Physics Department, De La Salle University, 2401 Taft Avenue, Manila, Philippines
2 HPCL, CENSER, De La Salle University, 1004 Manila, Philippines
Utilizing density functional theory calculations, theatomic adsorption of hydrogen on a Pd-dopedMg-terminated MgB2 (0001) surface wasinvestigated in terms of total energies andstructural properties. Pd doping of about 11% Mgsurface sites in MgB2 caused the lattice parameters a and c to bereduced by 1.3% and 1.7%, respectively. The hollow site farfrom the Pd impurity was found to be the most preferred site foratomic hydrogen adsorption, which can be explained by theavailability of additional electrons. The present results providean initial understanding of the mechanisms for atomic Hadsorption on Pd-doped MgB2 (0001).

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