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All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Theoretical Study of Low-Energy Electron-Molecule Collisions

Polarized studies of electron collisions with carbon tetrafluoride and beryllium carbonyl are reported. In the e-CF4 study, the resonance structure between 8-9 eV is shown to be a superposition of the T2- and A1-symmetry shape resonances. The unequivocal assignment of this feature as a double-resonance structure clarifies certain discrepancies in previous attempts to ascribe the 8-9 eV feature to a shape resonance in one or another partial channel and explains the sensitivities found in the fragment ion production in the resonance region. The Be-CO system is chosen as a prototypical example of an absorbate-substrate interaction. To understand how bonding with the substrate affects the CO resonance, electron collision with two states of BeCO are studied, one with a very weak van der Waals bond and the other, with a normal chemical bond. It is shown that the nature of the Be-CO bond has strong effects on the cross section feature.

Huo, Winfred M.↗
DOE OSTI2020

Materials Data on BeCo by Materials Project

BeCo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Be–Co bond lengths are 2.24 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Co by Materials Project

Be3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded to eight equivalent Be and four equivalent Co atoms to form distorted BeBe8Co4 cuboctahedra that share corners with four equivalent CoBe12 cuboctahedra, corners with fourteen equivalent BeBe8Co4 cuboctahedra, edges with six equivalent CoBe12 cuboctahedra, edges with twelve equivalent BeBe8Co4 cuboctahedra, faces with four equivalent CoBe12 cuboctahedra, and faces with sixteen equivalent BeBe8Co4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.25–2.31 Å. There are two shorter (2.25 Å) and two longer (2.30 Å) Be–Co bond lengths. Co is bonded to twelve equivalent Be atoms to form CoBe12 cuboctahedra that share corners with six equivalent CoBe12 cuboctahedra, corners with twelve equivalent BeBe8Co4 cuboctahedra, edges with eighteen equivalent BeBe8Co4 cuboctahedra, faces with eight equivalent CoBe12 cuboctahedra, and faces with twelve equivalent BeBe8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗