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Related Concept Videos

Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen BondsHydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.Hydrogen Bonds Control the World!Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are...
Hydrogen Bonds01:04

Hydrogen Bonds

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...
Network Covalent Solids02:18

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Protein and Protein Structure02:15

Protein and Protein Structure

Proteins are one of the most abundant organic molecules in living systems and have the most diverse range of functions of all macromolecules. Proteins may be structural, regulatory, contractile, or protective. They may serve in transport, storage, or membranes; or they may be toxins or enzymes. Their structures, like their functions, vary greatly. They are all, however, amino acid polymers arranged in a linear sequence.
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Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

A hydronitrogen solid: high pressure ab initio evolutionary structure searches.

Anguang Hu1, Fan Zhang

  • 1Defence Research and Development Canada-Suffield, PO Box 4000 Stn Main, Medicine Hat, AB, T1A 8K6, Canada. Anguang.Hu@drdc-rddc.gc.ca

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 17, 2011
PubMed
Summary
This summary is machine-generated.

Researchers discovered a new hydronitrogen solid, (NH)(4), using high-pressure computational methods. This novel material exhibits remarkable stability at ambient conditions, suggesting potential for future applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • High-energy-density materials are crucial for various applications.
  • Nitrogen-rich compounds are promising candidates due to high nitrogen content.
  • Previous research identified ammonium azide (AA) and trans-tetrazene (TTZ) as potential precursors.

Purpose of the Study:

  • To computationally discover and characterize novel high-pressure hydronitrogen solids.
  • To investigate the synthesis pathways and stability of predicted hydronitrogen phases.
  • To assess the metastability and potential for ambient storage of the novel solid.

Main Methods:

  • Ab initio evolutionary structure searches were employed to explore the potential energy surface.
  • Density Functional Theory (DFT) calculations were used to determine structural and energetic properties.
  • Phonon dispersion spectra and vibrational density of states were computed to assess stability.

Main Results:

  • A novel hydronitrogen solid with the stoichiometry (NH)(4) was predicted.
  • The transformation pressures from ammonium azide (AA) and trans-tetrazene (TTZ) were determined to be 36 GPa and 75 GPa, respectively.
  • A high energy barrier (0.21 eV/atom) for back-transformation suggests significant metastability at ambient conditions.

Conclusions:

  • The predicted (NH)(4) hydronitrogen solid is a promising high-energy-density material.
  • Its synthesis is feasible from known precursors under high pressure.
  • The material demonstrates excellent metastability, indicating stability at room temperature and pressure.