Scholarlink

<p>In this work, cisplatin was encapsulated within both pristine and doped zigzag (14,0) SWBPNTs. Adsorption energy calculations were performed to determine the most stable system. Doping takes place when one carbon or titanium atom replaces one boron or phosphorus atom. The structural and electronic properties were investigated using periodic density functional theory (DFT) according to the PWscf code of the Quantum ESPRESSO package. The electron–ion interactions were treated with PAW pseudopotentials, while long-range van der Waals (vdW) interactions were incorporated through the Grimme DFT-D3 dispersion correction. The systems were separated by a vacuum space of 15&#xa0;Å along the direction perpendicular to z to avoid spurious interactions between adjacent nanotubes. The adsorption energies are: Pristine SWBPNT (-0.92&#xa0;eV), Carbon-doped SWBPNT (B position) (-0.66&#xa0;eV), Carbon-doped SWBPNT (P position) (-0.35&#xa0;eV), Titanium-doped SWBPNT (B position) (-3.14&#xa0;eV), and Titanium-doped SWBPNT (P position) (-3.86&#xa0;eV). The pristine and carbon-doped nanotubes are considered more favorable, provided that their adsorption energies are sufficient to ensure interaction without being so strong as to hinder desorption.</p> Graphical Abstract <p></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 study of cisplatin encapsulation within single-walled boron phosphide nanotubes

  • 期刊论文

  • 发表日期：

    2026年5月12日

查看全文
  • A. C. Martínez-Olguín,
  • M. T. Romero de la Cruz,
  • Gregorio H. Cocoletzi,
  • Yuliana Avila-Alvarado,
  • Edgar Martínez-Guerra,
  • Adriana G. Nuñez Briones

摘要

In this work, cisplatin was encapsulated within both pristine and doped zigzag (14,0) SWBPNTs. Adsorption energy calculations were performed to determine the most stable system. Doping takes place when one carbon or titanium atom replaces one boron or phosphorus atom. The structural and electronic properties were investigated using periodic density functional theory (DFT) according to the PWscf code of the Quantum ESPRESSO package. The electron–ion interactions were treated with PAW pseudopotentials, while long-range van der Waals (vdW) interactions were incorporated through the Grimme DFT-D3 dispersion correction. The systems were separated by a vacuum space of 15 Å along the direction perpendicular to z to avoid spurious interactions between adjacent nanotubes. The adsorption energies are: Pristine SWBPNT (-0.92 eV), Carbon-doped SWBPNT (B position) (-0.66 eV), Carbon-doped SWBPNT (P position) (-0.35 eV), Titanium-doped SWBPNT (B position) (-3.14 eV), and Titanium-doped SWBPNT (P position) (-3.86 eV). The pristine and carbon-doped nanotubes are considered more favorable, provided that their adsorption energies are sufficient to ensure interaction without being so strong as to hinder desorption.

Graphical Abstract