IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Theoretical investigations of the electronic properties of L-Cysteine overlayers on Ag(111)
Autor/es:
E. SANTOS *, K.PÖTTING, P. VÉLEZ, R. R. NAZMUTDINOV
Lugar:
Sevilla, Espana
Reunión:
Congreso; The 59th Annual Meeting of the International Society of Electrochemistry; 2008
Resumen:
<!-- /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {mso-style-update:auto; mso-style-parent:""; margin-top:12.0pt; margin-right:0cm; margin-bottom:12.0pt; margin-left:0cm; text-align:justify; mso-pagination:widow-orphan; font-size:12.0pt; mso-bidi-font-size:10.0pt; font-family:Arial; mso-fareast-font-family:"Times New Roman"; mso-bidi-font-family:"Times New Roman"; mso-ansi-language:FR; mso-fareast-language:EN-US;} @page Section1 {size:612.0pt 792.0pt; margin:70.85pt 70.85pt 2.0cm 70.85pt; mso-header-margin:36.0pt; mso-footer-margin:36.0pt; mso-paper-source:0;} div.Section1 {page:Section1;} --> We have investigated L-Cysteine (Cys) adsorbed on Ag(111) using density functional theory (DFT). Our recently performed charge measurements and second harmonic (SHG) response shows C3v symmetry for the interface indicating a (Ö3´Ö3R°30) overlayer structure [1]. To confirm this, we calculated the structural and electronic properties of this coverage for different geometries and adsorption sites. Interestingly, under special initial conditions, zwitterionic structures have been found, which turned out to be very stable. This can account for the multiplicity of redox processes observed experimentally below the potential of zero charge.