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The Effect of the Electric Field on the α-GPC Interaction with Au(111) Surface: A First- Principles Study (CROSBI ID 228224)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Buimaga-Iarinca, L. ; Ivošević DeNardis, Nadica ; Vernier, P. T. ; Calborean, A. ; Morari, C. The Effect of the Electric Field on the α-GPC Interaction with Au(111) Surface: A First- Principles Study // Journal of physical chemistry. C, 120 (2016), 18; 9740-9749. doi: 10.1021/acs.jpcc.5b12400

Podaci o odgovornosti

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

engleski

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

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.

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

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Podaci o izdanju

120 (18)

2016.

9740-9749

objavljeno

1932-7447

1932-7455

10.1021/acs.jpcc.5b12400

Povezanost rada

Geologija

Poveznice
Indeksiranost