14 citations · 51 across the 9 of their papers we have counts for
7 papers · 1 filter
Lithium Adsorbtion on Polyacenes Zig-zag-edge Graphene Strips
Yenni P. Ortiz, Douglas J. Klein, Thomas H. Seligman
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations…
Tetrahedral Units: For Dodecahedral Super-Structures
Y. Ortiz, D. J. Klein, J. F. Liebman
Different novel organic-chemical possibilities for tetrahedral building units are considered, with attention to their utility in constructing different super-structures. As a repre…
Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking
Yenni P. Ortiz, Thomas Stegmann, Douglas J. Klein +1
We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. W…
Energies for cyclic and acyclic aggregations of adamantane and diamantane units sharing vertices, edges, or six-membered rings
Alexandru T. Balaban, Debojit Bhattacharya, Douglas J. Klein +1
Diamondoids are hydrocarbons having a carbon scaffold comprised from polymer-like composites of adamantane cages. The present paper describes computed total energies and "SWB-tensi…
Graphene Metal Adsorption as a Model Chemistry for Atmospheric Reactions
Y. P. Ortiz, A. F. Jalbout
We propose a mechanism by which chloromethane and dichloromethane decomposition reaction occurs on the surfaces of graphene. To this end we have performed calculations on the graph…
Spontaneous Symmetry Breaking and Strong Deformations in Metal Adsorbed Graphene Sheets
A. F. Jalbout, Y. P. Ortiz, T. H. Seligman
We study the adsorption of Li to graphene flakes described as aromatic molecules. Surprisingly the out of plane deformation is much stronger for the double adsorption from both sid…
Spontaneous symmetry breaking by double lithium adsorption in polyacenes
Yenni P. Ortiz, Thomas H. Seligman
We show that adsorption of one lithium atom to a polyacenes, i.e. chains of linearly fused benzene rings, will cause this chain to be slightly deformed. If we adsorb a second ident…