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Electronegativity under Confinement.

Andrés Robles-Navarro1, Carlos Cárdenas1,2, Patricio Fuentealba1,2

  • 1Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Ñuñoa, Santiago 7800003, Chile.

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Summary
This summary is machine-generated.

High pressure significantly alters atomic electronegativity and chemical bonding. This study explores how confinement affects atomic properties and periodicity, revealing changes from free atoms.

Keywords:
Hartree–Fockconfined atomselectronegativity

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Area of Science:

  • * Quantum Chemistry
  • * Materials Science
  • * Chemical Physics

Background:

  • * Electronegativity, introduced by Pauling, quantifies chemical bond properties.
  • * High pressure alters atomic reactivity and molecular/solid bond structures.
  • * Understanding these changes is crucial for predicting material behavior under extreme conditions.

Purpose of the Study:

  • * Investigate the impact of high pressure on various electronegativity definitions.
  • * Assess the accuracy of first-order perturbation theory for confined atoms.
  • * Examine the electronic configuration and periodicity of confined atoms.

Main Methods:

  • * Modeled high pressure using a confining potential.
  • * Applied density functional theory (DFT) at the Hartree-Fock level.
  • * Studied second-row atoms under confinement.

Main Results:

  • * Confinement significantly modifies atomic electronegativity compared to free atoms.
  • * The electronic configuration of atoms changes under high pressure.
  • * Atomic periodicity is altered at higher pressures.

Conclusions:

  • * High pressure fundamentally changes atomic electronegativity and periodicity.
  • * Confining potentials offer a method to study these high-pressure effects.
  • * First-order perturbation theory shows varying accuracy for confined systems.