Possible role of charged defects in molecular solids
- 15 November 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 36 (14) , 7580-7585
- https://doi.org/10.1103/physrevb.36.7580
Abstract
The atomistic fundamentals of the initiation of chemical reactions, combustion, or detonation in a molecular solid system is a largely unexplored area. What is clear is that in many molecular solids, largely van der Waals bonded, the solids largely decompose in a way that destroys the integrity of the well-bound molecules rather than dissociating into the constituent molecules. In this brief note we explore one possible mechanism for such behavior. We postulate the existence of charged defects in such a system and explore their effects. Because of the presence of charges, molecules polarize. This modifies their interactions with each other and may simultaneously destabilize the constituent molecule.Keywords
This publication has 14 references indexed in Scilit:
- Perturbation-theory method of calculating the energies and excitation energies of atomic, molecular, and solid-state systemsPhysical Review B, 1986
- Theoretical study of the heats of formation of Si2Hn (n = 0-6) compounds and trisilaneThe Journal of Physical Chemistry, 1986
- A theoretical study of the heats of formation of silicon hydride (SiHn), silicon chloride (SiCln), and silicon hydride chloride (SiHnClm) compoundsThe Journal of Physical Chemistry, 1985
- Disproportionation of nitric oxide at high pressureThe Journal of Physical Chemistry, 1985
- Chemisorption and the electronic structure of transition metal oxides and transition metals bonded to oxide surfacesPhilosophical Magazine Part B, 1985
- Excitation energies for the lowest triplets and singlet-triplet splittings in gas-phase methane including many-body effectsJournal of Physics B: Atomic and Molecular Physics, 1984
- Phonon generation and energy localization by moving edge dislocationsPhysical Review B, 1981
- Measurement of surface and boundary charge on NaCℓSolid State Communications, 1981
- Size consistency in the dilute helium gas electronic structureChemical Physics Letters, 1977
- Conduction in polar crystals. I. Electrolytic conduction in solid saltsTransactions of the Faraday Society, 1938