Modeling defect- and interface-induced rapid decomposition of molecular materials
EMSL Project ID
36193
Abstract
The main goals of this study are: (1) to achieve first principles understanding of the structure and properties of basic defects in a wide class of molecular materials; (2) to develop a novel theoretical/computational method to describe defect- and deformation-induced chemistry and physics in molecular materials. One of the important objectives of this proposal is to explore the recently developed state-of-the-art embedding methodology (GUESS), which has been implemented within the framework of the NWChem quantum chemistry package. We plan to use this capability, adjust it, as appropriate, and then apply it to study the electronic structure and dynamics of electronically excited states. It is assumed that these states may be trapped on the lattice imperfections and that they significantly modify physical and chemical properties of molecular materials.
Project Details
Project type
Exploratory Research
Start Date
2009-09-01
End Date
2010-09-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Mckenna KP, D Koller, A Sternig, N Siedl, N Govind, PV Sushko, and OE Diwald. 2011. "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders." ACS Nano 5(4):3003–3009. doi:10.1021/nn200062d
McLeod JA, EZ Kurmaev, PV Sushko, TD Boyko, IA Levitsky, and A Moewes. 2012. "Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups." Chemistry - A European Journal 18(10):2912-2922. doi:10.1002/chem.201102084