2002/08/20 by P. Ravindran, Ponniah Vajeeston, P. Vajeeston +4 · 74 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Charge (physics) #Charge density #Chemistry #Computational chemistry #Crystallography #Density functional theory #Electromagnetic shielding #Electron #Electron localization function #Electron transfer #Elementary charge #Hydrogen Storage and Materials #Ion #Ionic bonding #Materials science #Metal #Physical chemistry #Physics #Quantum mechanics #Rare-earth and actinide compounds #Shielding effect #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.89.106403
published in Physical Review Letters 89(10), 106403 (American Physical Society) · 5 pages, 3 figures
openalex publication_date 2002/08/20 · arxiv created 2002/09/13 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Using gradient-corrected, full-potential, density-functional calculations, including structural relaxations, it is found that the metal hydrides RTInH1.333 (R=La, Ce, Pr, or Nd; T= Ni, Pd, or Pt) possess unusually short H-H separations. The most extreme value (1.454 \AA) ever obtained for metal hydrides occurs for LaPtInH1.333. This finding violates the empirical rule for metal hydrides, which states that the minimum H-H separation is 2 \AA. The paired, localized, and bosonic nature of the electron distribution at the H site are polarized towards La and In which reduces the repulsive interaction between negatively charged H atoms. Also, R\mathrm\text\ensuremath-R interactions contribute to shielding of the repulsive interactions between the H atoms.