Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation

Article Abstract:

Quantum effects on diffusion in liquid para-hydrogen at temperatures of T = 17 and 25 K and saturated vapor pressure is studied by calculating the diffusion coefficient from the standard Green-Kubo formula, using both the ordinary velocity correlation function (CF) and its Kubo-transformed counterpart. It is concluded that the predicted structure of liquid para-hydrogen is in excellent agreement with accurate path integral Monte Carlo calculations at both temperatures.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Quantum theory, Quantum mechanics, Molecular dynamics, Chemical properties

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First-principles calculations of AIN nanowires and nanotubes: Atomic structures, energetics, and surface states

Article Abstract:

The atomic and electronic structures of single-crystalline aluminum nitride nanowires (AINNWs) and thick-walled aluminum nanotubes (AINNTs) with the diameters ranging from 0.7 to 2.2 nm are explored. Results reveal that the preferable lateral facets of AINNWs and thick-walled AINNTs are {1010} surfaces, giving rise to hexagonal cross sections.

Electron configuration, Nanotubes, Atomic properties, Aluminum nitride

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