Capacitance spectroscopy and density functional theory

Physical Chemistry Chemical Physics : PCCP
Paulo R BuenoJason J Davis

Abstract

The redox capacitance and its associated quantum component arising from the charging of molecular levels from coupled metallic states are resolvable and quantified experimentally by capacitance spectroscopy (CS). Herein we relate both this N-electron system capacitance directly to conceptual chemistry density functional theory (DFT) and the charging magnitude and associated quantum capacitive term (which resemble those introduced by Serge Luryi) to the Kohn-Sham frontier molecular orbital associated energies for isolated molecules and DFT calculated redox density of states (DOS) at metal-molecule junctions for a single molecule and molecular films confined at metallic interfaces. DFT computational analyses reveal the orbital energetic alignment between the iron redox site and those states in the metal specifically when metal-molecule junctions are formed. The impact of this on the resolved chemical softness and capacitance is also revealed. These analyses, additionally, are shown to numerically resolve redox capacitance in a manner that accurately reproduces experimental observations for molecular films. These observations both theoretically underpin CS and provide guidance on its optimised application in interfacial analyses i...Continue Reading

References

Oct 15, 1995·Physical Review. B, Condensed Matter·G J IafrateM Macucci
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Nov 17, 2001·Chemical Reviews·F De Proft, P Geerlings
Oct 27, 2006·The Journal of Physical Chemistry. a·Ji LuoZhong Qin Yang
Dec 1, 2012·Analytical Chemistry·Paulo R BuenoJason J Davis
Jul 31, 2013·Biosensors & Bioelectronics·Flávio C Bedatty FernandesPaulo R Bueno
Nov 6, 2013·Analytical Chemistry·Paulo R BuenoJason J Davis
Oct 1, 1995·Annual Review of Physical Chemistry·R G Parr, W Yang
Jan 11, 2014·Analytical Chemistry·Paulo R Bueno, Jason J Davis
Feb 25, 2014·Biosensors & Bioelectronics·Flávio C B FernandesPaulo R Bueno

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Citations

Nov 20, 2015·Analytical Chemistry·Flavio Cesar Bedatty FernandesJason J Davis
Jul 28, 2015·ChemSusChem·Paulo R BuenoJuan P Busalmen
Jul 23, 2016·Journal of the American Chemical Society·Carl K BrozekDaniel R Gamelin
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·David A Miranda, Paulo R Bueno
Sep 26, 2016·Biosensors & Bioelectronics·Juliana CecchettoPaulo R Bueno
Jan 14, 2016·Scientific Reports·Paulo R BuenoJason J Davis
Jun 1, 2017·Physical Chemistry Chemical Physics : PCCP·Joshua LehrPaulo R Bueno
Aug 14, 2020·Analytical Methods : Advancing Methods and Applications·Hugo José Nogueira Pedroza Dias MelloMarcelo Mulato
Feb 24, 2017·Physical Chemistry Chemical Physics : PCCP·Paulo R Bueno, David A Miranda
Feb 22, 2017·Physical Chemistry Chemical Physics : PCCP·Fabiana A GutierrezPaulo R Bueno
Oct 4, 2017·Nanoscale·Paulo R BuenoJason J Davis
Feb 8, 2018·Analytical Chemistry·Julia PiccoliJason J Davis
May 17, 2018·Analytical Chemistry·Felipe F HudariPaulo R Bueno
May 25, 2018·Analytical Chemistry·Paulo R Bueno
Jan 1, 2021·The Journal of Physical Chemistry. a·Melany Isabel Garcia NicholsonGustavo Troiano Feliciano

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