Abstract
We studied the metal/molecule interface linkage effects through metal-molecule-metal systems by first principles method, which is based on the density functional theory (DFT) with norm conserving nonlocal pseudopotentials and nonequilibrium Green's functions (NEGF's) to calculate the charge distribution for open metal-molecule-metal systems. Metal electrodes were described through 3-D atomic model instead of a non-atomic (like jellium model) description of the electrodes. Several open systems were constructed, optimized and simulated. Sulphur atom (S) and cyano-group (CN) were employed to connect electrodes Au and molecule borazine. The current-voltage (I-V) characteristics, density of states (DOS), and the transmission function (TF) of constructed systems were investigated. Results show that transmission properties of the systems are affected a lot by the terminal group. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are shifted and the magnitudes of TF are changed. Simulated I-V characteristics show that the system with terminal group CN presents better conductance.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
