Naslov
The Effect of the Electric Field on the α-GPC Interaction with Au(111) Surface: A First- Principles Study

Autori
Buimaga-Iarinca, L. ; Ivošević DeNardis, Nadica ; Vernier, P. T. ; Calborean, A. ; Morari, C.

Izvornik
Journal of physical chemistry. C (1932-7447) 120 (2016), 18; 9740-9749

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
choline moiety ; electric field ; gold ; molecule-surface interaction

Sažetak
We present a theoretical investigation that addresses the most important aspects of the interaction between α-glycero-phosphatidyl-choline and Au(111) surface. For the density functional calculations we employed both traditional exchange-correlation functionals and newly developed vdW-D2 corrected one. The comparison between these functionals allows us to spot the role of van der Waals effects into the molecule– surface interaction. The effect of an external field applied to the molecule–surface system was also explicitly investigated. Our results reveal a complex picture where the molecular adsorption is dominated by the interplay between a weak molecule–surface interaction and a rather important deformation energy of the adsorbed molecule. In the presence of an external electric field, the choline moiety provided the strongest response in terms of binding energy as well as geometric configuration of the adsorbate.

Izvorni jezik
Engleski

Znanstvena područja
Geologija

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