Title :
Electronic properties of nanosize GNRs: The role of the anchoring groups
Author :
De Cienfuegos, L. Álvarez ; Rodríguez-Bolívar, S. ; Campos, F. M Gómez ; García, T. ; López-Villanueva, J.A. ; Carceller, J.E. ; Lasanta, A. Martin ; Cuerva, J.M. ; Buñuel, E. ; Cárdenas, Diego J.
Author_Institution :
Dept. of Org. Chem., Univ. of Granada, Granada, Spain
Abstract :
In this work we have studied the electronic behavior of organic molecules that could be considered as basic blocks of graphene nanoribbons. We have focused on the role that plays the molecule-metal contact. Thus, the influence of the number and positions of those contacts is analyzed. To carry out the calculation we have used the Density Functional Theory and Non-Equilibrium Green Functions Approach.
Keywords :
Green´s function methods; density functional theory; graphene; molecular electronics; nanostructured materials; C; anchoring groups; density functional theory; electronic properties; graphene nanoribbons; molecule-metal contact; nonequilibrium Green functions; organic molecules; Conductivity; Density functional theory; Electrodes; Gold; Green function; Junctions; Shape; conductivity; eigenchannels; graphene nanoribbons; molecular electronics; transmission;
Conference_Titel :
Computational Electronics (IWCE), 2010 14th International Workshop on
Conference_Location :
Pisa
Print_ISBN :
978-1-4244-9383-8
DOI :
10.1109/IWCE.2010.5677961
