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Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms.

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High pressure chemistry reveals electronic effects on atomic properties. New methods show how pressure changes atomic volume, compressibility, and reactivity, uncovering clear periodic trends.

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Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • High pressure chemistry traditionally focuses on thermodynamics and volume changes.
  • Electronic effects at the molecular scale under extreme pressure remain underexplored.

Purpose of the Study:

  • To integrate conceptual Density Functional Theory (DFT) with pressure simulation methods.
  • To investigate the electronic and reactivity changes of atoms under high pressure (GPa range).

Main Methods:

  • Utilized the conceptual DFT framework combined with the XP-PCM method for pressure simulations.
  • Derived electronic atomic volume and compressibility from energy derivatives with respect to pressure.
  • Analyzed changes in ionization potential, electron affinity, electronegativity, and chemical hardness.

Main Results:

  • Electronic atomic radii and compressibility were quantified and correlated with known values.
  • Ionization potential and electron affinity decrease with pressure; electronegativity decreases, while hardness increases.
  • Atomic electron density concentrates inwards, exhibiting periodic trends analyzed via quantum similarity indices.

Conclusions:

  • The extended DFT framework successfully reveals electronic atomic properties and reactivity under high pressure.
  • Clear periodic patterns in atomic properties and electron density distribution emerge under pressure.
  • This approach offers new insights into materials science and chemical reactivity control via pressure.