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Related Concept Videos

Ionic Radii03:10

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Ionic radius is the measure used to describe the size of an ion. A cation always has fewer electrons and the same number of protons as the parent atom; it is smaller than the atom from which it is derived. For example, the covalent radius of an aluminum atom (1s22s22p63s23p1) is 118 pm, whereas the ionic radius of an Al3+ (1s22s22p6) is 68 pm. As electrons are removed from the outer valence shell, the remaining core electrons occupying smaller shells experience a greater effective nuclear...
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The Greek philosopher Democritus proposed that everything on Earth is made up of tiny particles called atomos, Greek for "indivisible," from which the modern term "atom" is derived. In the 19th century, John Dalton proposed the atomic theory that is still largely correct today. He put forth five postulates to explain how atoms made up the world around us. (1) All matter is composed of infinitely small particles or atoms. (2) All atoms of a given element are identical to one...
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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Atomic and Ionic Radii of Elements 1-96.

Martin Rahm1, Roald Hoffmann2, N W Ashcroft3

  • 1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York, 14853, USA. martinr@kth.se.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|August 25, 2016
PubMed
Summary
This summary is machine-generated.

This study calculates atomic and cationic radii for the first 96 elements using advanced computational methods. These new atomic radii show a strong correlation with van der Waals radii, aiding chemical structure analysis.

Keywords:
atomic sizedensity functional calculationselectronic structureperiodic tablevan der Waals radii

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Area of Science:

  • Quantum Chemistry
  • Atomic Physics
  • Computational Chemistry

Background:

  • Accurate atomic and ionic radii are crucial for understanding chemical bonding and material properties.
  • Previous methods for determining atomic radii have limitations in systematic accuracy and scope.
  • The concept of atomic size is fundamental across various chemical disciplines.

Purpose of the Study:

  • To systematically calculate atomic, cationic, and selected anionic radii for the first 96 elements.
  • To establish a reliable, quantitative measure of non-interacting atom sizes.
  • To investigate the correlation between calculated atomic radii and experimentally derived van der Waals radii.

Main Methods:

  • Utilized relativistic all-electron density functional theory (DFT) calculations.
  • Calculations were performed close to the basis set limit for high accuracy.
  • Adopted a metric based on the electron density falling to 0.001 electrons per bohr^3.

Main Results:

  • Provided calculated atomic and cationic radii for elements 1-96 and selected anionic radii.
  • Demonstrated that the calculated atomic radii correlate well with van der Waals radii.
  • Offered rationalizations for observed trends and exceptions in these correlations.

Conclusions:

  • The relativistic DFT calculations provide a robust and systematic set of atomic radii.
  • The strong correlation with van der Waals radii validates the chosen metric and computational approach.
  • These radii serve as a valuable quantitative tool for predicting and explaining chemical properties and structures.