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Lookup NU author(s): Dr Jie ZhangORCiD
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© The Tunisian Chemical Society and Springer Nature Switzerland AG 2026. This study presents a detailed first-principles investigation of the structural, electronic, and adsorption properties of the HfN(001) surface using density functional theory (DFT). Bulk HfN was confirmed to crystallize in the rock-salt structure, and its computed lattice parameters and density of states (DOS) agree well with experimental and prior theoretical results. A relaxed seven-layer slab model with a 14 Å vacuum was constructed to examine the surface behavior. Surface energy convergence and relaxation analysis reveal significant atomic displacement, particularly the outward movement of nitrogen atoms and the inward movement of hafnium atoms. The adsorption of aluminum (Al) and chromium (Cr) adatoms at four high-symmetry sites was evaluated, with the on-top N site identified as the most energetically favorable. Cr exhibits a stronger adsorption energy (− 8.1 eV) than Al (− 5.02 eV), and electronic structure analysis reveals pronounced hybridization between Cr 3d, N 2p, and Hf 5d orbitals, enhancing the metallic nature of the surface. These findings indicate that Cr provides superior bonding and may enhance surface stability more effectively than Al.
Author(s): Zouambia S, Hammoutene D, Madi K, Tahraoui H, Benguerba Y, Assadi AA, Zhang J, Amrane A
Publication type: Article
Publication status: Published
Journal: Chemistry Africa
Year: 2026
Volume: 9
Online publication date: 19/01/2026
Acceptance date: 18/11/2025
ISSN (print): 2522-5758
ISSN (electronic): 2522-5766
Publisher: Springer Science and Business Media Deutschland GmbH
URL: https://doi.org/10.1007/s42250-025-01535-2
DOI: 10.1007/s42250-025-01535-2
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