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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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