Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an
Ab initio total energy calculation of the dynamical stability of noble metal carbides
β Scribed by Himadri R. Soni; Sanjeev K. Gupta; Prafulla K. Jha
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 643 KB
- Volume
- 406
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
Some fragments of the NH: potential surface have be.=n calculated by the SCF MO LCAO method using a basis of linear combinations of gaussian lobe functions. The NH; ion was found to be stable against dissociation into NH3 and H; or NH; and Hz. Its stability with respect to decomposition into NH; and
The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair