Accession Number : ADA592904
Title : The Search for New High-Energy-Density Materials
Descriptive Note : Technical rept.
Corporate Author : VIRGINIA COMMONWEALTH UNIV RICHMOND
Personal Author(s) : Jena, Purusottam ; Bowen, Kit ; Weatherford, Charles ; Gutsev, Gennady
Report Date : Jan 2014
Pagination or Media Count : 23
Abstract : The objectives of this DTRA project were to design, by using first-principles density functional theory, new superhalogens capable of involving inner core electrons in chemical bonding, validate the theoretical predictions by carrying out photoelectron spectroscopy experiments, and use thus validated theory to guide experiments in focused discovery of new high energy density materials. Superhalogens belong to a class of highly electronegative species composed of a metal atom at the core surrounded by halogen or oxygen atoms and have electron affinities that are substantially larger than those of the halogen atoms.
Descriptors : *ATOMS , *ENERGY DENSITY , *PHOTOELECTRON SPECTRA , *PHOTOELECTRONS , *SYNTHESIS(CHEMISTRY) , ANIONS , BIOCIDES , CLUSTERING , COPPER COMPOUNDS , DENSITY FUNCTIONAL THEORY , FIRST PRINCIPLES CALCULATIONS , FLUORINE , IRON OXIDES , METALS , SALTS
Subject Categories : Physical Chemistry
Atomic and Molecular Physics and Spectroscopy
Nuclear Physics & Elementary Particle Physics
Distribution Statement : APPROVED FOR PUBLIC RELEASE