Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate.

  title={Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate.},
  author={N. Yedukondalu and Ganapathy Vaitheeswaran},
  journal={The Journal of chemical physics},
  volume={143 20},
Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF… 
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Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations.

The present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO and finds the Cmcm structure to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range.

Electronic structure and stability of the inorganic fulminates

  • Z. IqbalA. Yoffe
  • Chemistry
    Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
  • 1967
The fulminates form a class of compounds isoelectronic with the azides and cyanamides. They are, however, extremely sensitive materials and even the ionic salts explode. A study has been made of some

The Crystal and Molecular Structure of Mercury Fulminate (Knallquecksilber)

A short survey on the fascinating history of mercury fulminate is given. The crystal structure of Hg(CNO)2 has been determined using single crystal X-ray diffraction. Mercury fulminate crystallizes

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3.

A first-principle theoretical study is performed using local, semi-local and non-local exchange-correlation approximations to find a suitable method for this organic-inorganic hybrid perovskite material, and results excellently agree with the experimental data.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

The results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding, and show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Phase transition and structure of silver azide at high pressure

Silver azide (AgN3) was compressed up to 51.3 GPa. The results reveal a reversible second-order orthorhombic-to-tetragonal phase transformation starting from ambient pressure and completing at 2.7

The elastic constants and related properties of the energetic material cyclotrimethylene trinitramine (RDX) determined by Brillouin scattering.

The elasticity of RDX is compared to a recently published report on the beta polymorph of cyclotetramethylene tetranitramine's elasticity, and is related to several proposed mechanisms for detonation initiation.

Structural, elastic, and vibrational properties of layered titanium dichalcogenides: a van der Waals density functional study.

  • H. DingBin Xu
  • Materials Science
    The Journal of chemical physics
  • 2012
Results of a density functional theory (DFT) study on the structure of layered titanium dichalcogenides TiX(2) (X = S, Se, or Te) are presented and overall good agreement is obtained.

Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite

The electronic structure and properties of the orthorhombic phase of the $\mathrm{CH}{}_{3}\mathrm{NH}{}_{3}\mathrm{PbI}{}_{3}$ perovskite are computed with density functional theory. The structure,