Anion Stabilization in Electrostatic Environments

DSpace/Manakin Repository

Anion Stabilization in Electrostatic Environments

Show simple item record Olivares-Amaya, Roberto Stopa, Michael P Andrade, Xavier Watson, Mark A. Aspuru-Guzik, Alan 2011-11-10T19:08:57Z 2011
dc.identifier.citation Olivares-Amaya, Roberto, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik. 2011. The Journal of Physical Chemistry Letters 2(7): 682-688. en_US
dc.identifier.issn 1948-7185 en_US
dc.description.abstract Excess charge stabilization of molecules in metallic environments is of particular importance for fields such as molecular electronics and surface chemistry. We study the energetics of benzene and its anion between two metallic plates. We observe that orientational effects are important at small inter-plate separation. This leads to benzene oriented perpendicular to the gates being more stable than the parallel case due to induced dipole effects. We find that the benzene anion, known for being unstable in the gas-phase, is stabilized by the plates at zero bias and an inter-plate distance of 21 Å. We also observe the effect of benzene under a voltage bias generated by the plates; under a negative bias, the anion becomes destabilized. We use the electron localization function to analyze the changes in electron density due to the bias. These findings suggest that image effects such as those present in nanoscale devices, are able to stabilize excess charge and should be important to consider when modeling molecular transport junctions and charge-transfer effects. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.relation.isversionof doi:10.1021/jz200120w en_US
dash.license OAP
dc.subject electrostatic environment en_US
dc.subject image charges en_US
dc.subject voltage bias en_US
dc.subject Poisson-Shrödinger en_US
dc.subject anion en_US
dc.subject benzene en_US
dc.title Anion Stabilization in Electrostatic Environments en_US
dc.type Journal Article en_US
dc.description.version Accepted Manuscript en_US
dc.relation.journal Journal of Physical Chemistry Letters en_US Aspuru-Guzik, Alan 2011-11-10T19:08:57Z

Files in this item

Files Size Format View
Anion_stablilzation_in_electrostatic.pdf 2.219Mb PDF View/Open

This item appears in the following Collection(s)

Show simple item record


Search DASH

Advanced Search