Scholarlink

<p>This study presents a comprehensive density functional theory (DFT) investigation of the adsorption behavior of α-phographene (PGP) toward a range of atomic and molecular species including Cu(0), Cu(I), Ga(0), Ge(0), Se(0), Zn(0), Zn(II), and AsH₃. Stepwise optimizations at the B3LYP-D3/6-311G(d, p) level were performed to explore structural, electronic, and topological features governing the adsorption mechanisms. Geometrical parameters, adsorption energies, charge transfer indices (Mulliken and GEDT), and recovery times collectively reveal that the PGP–adsorbate interactions span from weak physisorption (AsH<sub>3</sub>, Zn(0)) to strong, quasi-irreversible chemisorption (Zn(II), Cu species). Frontier orbital, PDOS, ELF/LOL, RDG/NCI, and BCP analyses consistently indicate that adsorption strength and conductivity modulation scale with the degree of orbital overlap and charge delocalization at the interface. Among all examined systems, Cu(0)/Cu(I) complexes exhibit balanced covalency and reversibility, while Zn(II) produces the largest electronic perturbation and conductivity enhancement. These findings establish PGP as a tunable two-dimensional platform capable of selective binding and electronic sensing, where the oxidation state and softness of the adsorbate determine the extent of charge transfer, structural deformation, and signal response.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

DFT Insights into the Adsorption Mechanisms and Electronic Modulation of α-Phographene Toward Metal and Molecular Species: From Physisorption to Quasi Covalent Binding

  • 期刊论文

  • 发表日期：

    2026年1月16日

查看全文
  • Qamar Abuhassan,
  • Ahmed Aldulaimi,
  • Omayma Salim Waleed,
  • G. PadmaPriya,
  • S. Supriya,
  • Subhashree Ray,
  • Renu Sharma,
  • Saodatkhon Ibragimova,
  • Zokir Matniyozov,
  • Doniyor Jumanazarov,
  • Aseel Smerat

摘要

This study presents a comprehensive density functional theory (DFT) investigation of the adsorption behavior of α-phographene (PGP) toward a range of atomic and molecular species including Cu(0), Cu(I), Ga(0), Ge(0), Se(0), Zn(0), Zn(II), and AsH₃. Stepwise optimizations at the B3LYP-D3/6-311G(d, p) level were performed to explore structural, electronic, and topological features governing the adsorption mechanisms. Geometrical parameters, adsorption energies, charge transfer indices (Mulliken and GEDT), and recovery times collectively reveal that the PGP–adsorbate interactions span from weak physisorption (AsH3, Zn(0)) to strong, quasi-irreversible chemisorption (Zn(II), Cu species). Frontier orbital, PDOS, ELF/LOL, RDG/NCI, and BCP analyses consistently indicate that adsorption strength and conductivity modulation scale with the degree of orbital overlap and charge delocalization at the interface. Among all examined systems, Cu(0)/Cu(I) complexes exhibit balanced covalency and reversibility, while Zn(II) produces the largest electronic perturbation and conductivity enhancement. These findings establish PGP as a tunable two-dimensional platform capable of selective binding and electronic sensing, where the oxidation state and softness of the adsorbate determine the extent of charge transfer, structural deformation, and signal response.