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Related Concept Videos

Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Nuclear Fusion02:45

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The process of converting very light nuclei into heavier nuclei is also accompanied by the conversion of mass into large amounts of energy, a process called fusion. The principal source of energy in the sun is a net fusion reaction in which four hydrogen nuclei fuse and ultimately produce one helium nucleus and two positrons.
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Molecular Orbital Energy Diagrams
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The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
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NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...
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Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Related Experiment Video

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Nuclear quantum effects induce metallization of dense solid molecular hydrogen.

Sam Azadi1, Ranber Singh2, Thomas D Kühne3

  • 1Department of Materials, Royal School of Mines and the Thomas Young Centre, Imperial College London, London, SW7 2AZ, United Kingdom.

Journal of Computational Chemistry
|November 9, 2017
PubMed
Summary

High-pressure solid molecular hydrogen metallizes due to temperature and quantum effects, significantly reducing band-gaps. Computational studies suggest proposed structures do not match experimental phases III and IV.

Keywords:
Car-Parrinello molecular dynamicsmetallic hydrogennuclear quantum effectspath-integral molecular dynamicsquantum Monte Carlo

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Area of Science:

  • Condensed matter physics
  • Computational materials science
  • Quantum mechanics

Background:

  • Solid molecular hydrogen exhibits complex phases under extreme pressure.
  • Understanding its electronic structure is crucial for high-pressure physics.

Purpose of the Study:

  • To accurately compute the electronic structure and lattice dynamics of solid molecular hydrogen at high pressures.
  • To investigate the influence of temperature and nuclear quantum effects on band-gap energies.

Main Methods:

  • Diffusion Quantum Monte Carlo (DMC) method for band-gap calculations.
  • Ab initio path-integral molecular dynamics (PIMD) simulations for atomic configurations.
  • Combined DMC-PIMD approach to include anharmonic effects and zero-point energy.

Main Results:

  • Finite temperature and nuclear quantum effects substantially reduce band-gaps.
  • Metallization observed in C2/c and Pc phases due to band overlap.
  • No significant excitonic or quasiparticle energy gaps predicted for C2/c and Pc phases at 300 GPa and 300 K.
  • Strong correlation found between band-gap energy and vibron modes, causing a >2.46 eV reduction.

Conclusions:

  • Proposed structures for solid hydrogen are inconsistent with experimental phases III and IV.
  • Temperature and quantum effects are critical for accurate predictions of high-pressure hydrogen behavior.