Structure, Thermodynamics, and Energy Content of Perchlorate Containing Manganese-Clusters

Abstract

This thesis uses density functional theory calculations to examine the electronic structureand thermochemistry of a new manganese-perchlorate cluster recently synthesized by Zdilla andcoworkers. The cluster is atypical for an energetic material, consisting of tetrazene and perchlorate groups around a cage-like core of manganese and nitrogen. Calculations indicate that the manganese in the clustercore are in an Mn(II) oxidation state and oriented in a high-spin configuration. Ab initio thermodynamic calculations combined with an equilibrium thermochemical code predict a heat of combustion of 2.97kcal/mol for the cluster in its solid-state structure. The adiabatic flame temperature is predicted to be 1363K, with Mn primarily reacting to MnO. During combustion in air, the cluster/solvent system is predicted toproduce MnO until below 1100 K, where it oxidizes further into MnO2 by reducing NO2.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2020
Accession Number
AD1126473

Entities

People

  • Colton Kawamura

Organizations

  • Naval Postgraduate School

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adiabatic Flames
  • Angular Momentum
  • Cartesian Coordinates
  • Chemistry
  • Combustion
  • Computational Science
  • Density Functional Theory
  • Department Of Defense
  • Electron Density
  • Electrons
  • Energetic Materials
  • Equations
  • Ground State
  • Heat Of Combustion
  • Heat Of Formation
  • Materials
  • Quantum Numbers
  • Quantum Properties
  • Schools
  • Thermodynamics

Fields of Study

  • Physics

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  • Quantum Chemistry
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Technology Areas

  • Microelectronics