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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
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The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
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Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
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Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
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Structure and interactions at the Mg(0001)/water interface: An ab initio study.

R M Fogarty1, B X Li1, N M Harrison1

  • 1Department of Materials and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

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|July 1, 2022
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Simulations reveal that water adsorption significantly roughens the magnesium surface, with limited coverage and no clustering. This detailed understanding is crucial for predicting aqueous corrosion processes.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Surface Science

Background:

  • Understanding metal/water interfaces is critical for processes like aqueous corrosion.
  • Experimental investigation of these buried interfaces is challenging, necessitating computational approaches.

Purpose of the Study:

  • To elucidate the molecular structure of the Mg(0001)/water interface.
  • To investigate atomic interactions and electronic structure at the interface.
  • To provide insights into the initial stages of aqueous magnesium corrosion.

Main Methods:

  • Employed second-generation Car-Parrinello molecular dynamics (MD) for structural analysis.
  • Utilized static density functional theory (DFT) calculations for atomic interactions and electronic properties.
  • Performed detailed structural analyses of both metal surface atoms and near-surface water molecules.

Main Results:

  • Water adsorption induces significant surface roughening of the Mg(0001) surface.
  • Strongly adsorbed water covers approximately 1/4 of available surface sites.
  • Adsorbed water molecules tend to avoid clustering due to Coulombic repulsion.

Conclusions:

  • The Mg(0001)/water interface exhibits unique characteristics, including high surface distortion and a small difference between the metal work function and the metal/water potential of zero charge.
  • The findings offer crucial structural information for understanding aqueous magnesium corrosion.
  • The study provides generalizable insights into the driving forces governing metal/water interface structures.