Design of Carborane Molecular Architectures via Electronic Structure Computations Academic Article

abstract

• Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii) the excited state character in single and dimeric molecular units, and (iv) higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photoenergy processes.

authors

• Klein, Douglas

published proceedings

• INTERNATIONAL JOURNAL OF PHOTOENERGY

author list (cited authors)

• Oliva, J. M., Serrano-Andrés, L., Klein, D. J., von Ragué Schleyer, P., & Michl, J..

citation count

• 13

complete list of authors

• Oliva, Josep M||Serrano-Andres, Luis||Klein, Douglas J||Schleyer, Paul von Rague||Michl, Josef

publication date

• January 2009

publisher

• Hindawi  Publisher

published in

• International Journal of Photoenergy  Journal

keywords

• 7 Affordable And Clean Energy

Digital Object Identifier (DOI)

• 10.1155/2009/292393

URI

• https://hdl.handle.net/1969.1/179823

start page

• 1

end page

• 9

volume

• 2009

URL

• http://dx.doi.org/10.1155/2009/292393

user-defined tag

• 7 Affordable and Clean Energy