Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe onPd(111)(3×3)R30°: All-electron density-functional calculations
نویسندگان
چکیده
منابع مشابه
Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd„111...„ 3Ã 3...R30°: All-electron density-functional calculations
It was recently found from ab initio investigations J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 2003 that polarization effects and the site dependence of the Pauli repulsion largely dictate the nature of the interaction and the site preference of Xe adatoms on close-packed metal surfaces. It is unclear if the same interaction mechanism occurs for all rare-gas atoms adsorbed on such su...
متن کاملAll-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe.
We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but ...
متن کاملLOW PRESSURE ADSORPTION OF Ar, Kr AND Xe ON KEROGEN: IMPLICATIONS FOR THE TRAPPING OF NOBLE GASES ONTO METEORITIC
Introduction: Carbonaceous chondrites contain trapped noble gases that are present in different carriers. The most abundant carrier, known as "planetary" also referred to as "Q" or "P1" [1] is formed of carbonaceous material, the nature of which remains ill-defined. It appears to be mainly composed of aromatic moieties linked by short aliphatic chains for which the best terrestrial analog may b...
متن کاملUnderstanding the adsorption mechanism of noble gases Kr and Xe in CPO-27-Ni, CPO-27-Mg, and ZIF-8.
An experimental study of Xe and Kr adsorption in metal-organic frameworks CPO-27-Ni, CPO-27-Mg, and ZIF-8 was carried out. In situ synchrotron X-ray powder diffraction experiments allowed precise determination of the adsorption sites and sequence of their filling with increasing of gas pressure at different temperatures. Structural investigations were used for interpretation of gas adsorption m...
متن کاملWavelets in all-electron density-functional calculations
We have developed an all-electron density-functional ~AE-DF! program using the Mexican hat wavelet. The AE-DF program is applied to the ab initio all-electron calculations of small molecules as prototype systems, and the construction scheme of multiresolution support spheres is used to optimize the computational efficiency. Convergences are systematically demonstrated as a function of the numbe...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.77.045401