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• W2097723738 abstract "We present an ab initio density-functional theory study of PdH x systems. We evaluated the total energy of PdH x systems with the H atoms occupying interstitial (octahedral and tetrahedral) sites of a Pd supercell, allowing for the relaxation of the coordinates and supercell dimensions. The majority of our calculations were based on supercells consisting of four Pd atoms, and up to four H atoms, covering the range from x = 0.25 to x = 1. In addition some larger calculations are reported. In order to compare the relative stability of systems at different values of x (at fixed pressure and temperature T = P = 0), we computed the enthalpy of formation ΔH f (x) of the (non)stoichiometric systems. In the regime x = 0 → 1, the ΔH f (x) decrease in a manner indicative of the existence of attractive interactions between the dissolved H atoms. Ideal-solution theory cannot be applied to this system. Furthermore, we find that tetrahedral occupation is favoured over octahedral occupation at high x, leading to the formation of a zincblende structure at x = 1. A preliminary vibrational analysis of normal modes has been performed. Inclusion of vibrational zero-point energies in a harmonic approximation leads us to conclude, tentatively, that the observed stability of octahedral site occupation is due to more favourable zero-point energies of the H atoms in those sites. The results indicate that a proper understanding of this system must take into account the quantum nature of the dissolved hydrogen." @default.
• W2097723738 created "2016-06-24" @default.
• W2097723738 creator A5053895962 @default.
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• W2097723738 date "2003-06-10" @default.
• W2097723738 modified "2023-10-14" @default.
• W2097723738 title "Where do the H atoms reside in PdH_<i>x</i>systems?" @default.
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• W2097723738 doi "https://doi.org/10.1080/0026897031000094489" @default.
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