NUCLEAR TECHNIQUES, Volume. 46, Issue 7, 070301(2023)
Study on the adsorption properties of antimonene for U, Th, and Pu: Combination of the linear response approach method and density functional theory
Figures & Tables(7)
Fig. 1. Atomic structure of the 5×5×1 antimonene supercell and four possible adsorption sites (B, H, T, and V sites) of an actinide adatom (a) Top view, (b) Side view
Fig. 2. Number of 5f electrons of a U (a) or Pu (b) atom as a function of potential shift V, in a system of antimonene adsorbed with an actinide atom
Fig. 3. Top and side views of the adsorption structures of a uranium (a~d) or thorium (e~f) atom adsorbed on the surface of antimonene at the B (a, e), H (b, f), T (c, g), or V (d, h) sites
Fig. 4. TDOS and PDOS of a single U (a) or Th (b) atom adsorbed on antimonene
Fig. 5. Top and side views of wavefunction isosurfaces of HOMO for a U (a) or Th (b) atom adsorbed on antimonene (The yellow and cyan patterns denote the electron-rich and electron-depleted regions, respectively, color online)The isosurface values for (a) and (b) are set by 1.6 × 10-6 e·Å-3 and 4.0 × 10-7 e·Å-3, respectively
Fig. 6. Variation curves of adsorption rate with temperature for a U or Th atom adsorbed on antimonene
Table 1.
Calculated values for an Actinide atom (U, Th, or Pu) adsorbed at different sites of the surface of antimonene: the adsorption energy (Eads, in eV), the charge transfer between the adatom and antimonene ( ∆ρ, in e), the smallest bond length of the adatom and Sb atom (dA-Sb, in Å), and the adsorption height of the adatoms from antimonene (h, in Å) View tableView in ArticleTable 1.
Calculated values for an Actinide atom (U, Th, or Pu) adsorbed at different sites of the surface of antimonene: the adsorption energy (Eads, in eV), the charge transfer between the adatom and antimonene ( ∆ρ, in e), the smallest bond length of the adatom and Sb atom (dA-Sb, in Å), and the adsorption height of the adatoms from antimonene (h, in Å) B site H site T site V site Eads/ eV ∆ρ / e dA-Sb/ Å h / Å Eads/ eV ∆ρ / e dA-Sb/ Å h / Å Eads/ eV ∆ρ / e dA-Sb/ Å h / Å Eads/ eV ∆ρ / e dA-Sb/ Å h / Å U 4.40 -0.88 3.09 1.89 3.80 -1.03 3.06 1.63 3.44 -0.75 3.07 2.21 3.64 -0.92 3.10 1.95 Th 3.47 -0.91 3.03 1.83 3.62 -1.14 3.02 1.50 2.43 -0.55 2.99 2.20 3.47 -0.88 3.02 1.80 Pu -0.33 — 3.04 0.06 -0.45 — 3.14 1.82 -1.23 — 3.56 2.80 -0.92 — 3.15 2.01
Tools
Get Citation
Copy Citation Text
Feihong WU, Xian TANG, Guodong CHENG, Long YAN, Yang ZHANG. Study on the adsorption properties of antimonene for U, Th, and Pu: Combination of the linear response approach method and density functional theory[J]. NUCLEAR TECHNIQUES, 2023, 46(7): 070301
Paper Information
Category: Research Articles
Received: Dec. 16, 2022
Accepted: --
Published Online: Aug. 3, 2023
The Author Email:
© Copyright 2018-2021 | Chinese Laser Press.
All Rights Reserved 沪ICP备15018463号-20