Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate

Journal Article · Thu Jan 25 00:00:00 EST 2007 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.2709955· OSTI ID:946933

Wang, J; Golfinopoulos, T; Gee, R H; Huang, H

Using classical molecular dynamics simulations, we investigate the diffusion mechanisms of admolecules on the (110) surface of molecular crystal pentaerythritol tetranitrate. Our results show that (1) admolecules are stable at off lattice sites, (2) admolecules diffuse along close-packed [1{bar 1}1] and [{bar 1}11] directions, and (3) admolecules detach from the surface at 350K and above. Based on the number of diffusion jumps as a function of temperature, we estimate the jump frequency to be v=1.14 x 10{sup 12} e{sup -0.08eV/kT} per second.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 946933
• Report Number(s): UCRL-JRNL-227501; APPLAB; TRN: US200904%%337
• Journal Information: Applied Physics Letters, Vol. 90, Issue 10; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUMM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DIFFUSION
MOLECULAR CRYSTALS
PETN