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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Can atom-surface potential measurements test atomic structure models?

Vincent P A Lonij1, Catherine E Klauss, William F Holmgren

  • 1Department of Physics, University of Arizona, Tucson, Arizona 85721, USA.

The Journal of Physical Chemistry. A
|May 25, 2011
PubMed
Summary
This summary is machine-generated.

Ratios of van der Waals (vdW) potential strengths between different atoms are sensitive to atomic properties but not surface properties. This finding aids in selecting atom pairs for precise atomic structure calculations.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

  • Atomic and Molecular Physics
  • Surface Science
  • Computational Chemistry

Background:

  • Van der Waals (vdW) potentials are crucial for understanding atom-surface interactions.
  • vdW potentials serve as benchmarks for atomic structure calculations.
  • Experimental measurements using different atoms on the same surface offer unique insights.

Purpose of the Study:

  • To theoretically investigate the dependence of vdW potential strength ratios on atomic and surface properties.
  • To identify optimal atomic pairs for experimental validation of atomic structure calculations.
  • To elucidate the role of atomic core and valence electrons in vdW interactions.

Main Methods:

  • Theoretical modeling of van der Waals (vdW) atom-surface potentials.
  • Utilizing a two-oscillator model to differentiate contributions from atomic valence and core electrons.
  • Analyzing the sensitivity of C₃ ratios to atomic and surface parameters, including permittivity.

Main Results:

  • Ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) are highly sensitive to individual atomic properties.
  • These C₃ ratios exhibit relative insensitivity to the properties of the surface material.
  • The theoretical model successfully explains the dependence of C₃ ratios on atomic core electrons.

Conclusions:

  • The study provides a theoretical framework for understanding vdW potential ratios.
  • Selecting appropriate atomic pairs (e.g., K and Na) is key for robust atomic structure calculations.
  • Future experiments can leverage these findings for precise atomic structure determination by minimizing surface-dependent variations.