‘All-Metal’ Aromatic Sandwich Molecules: An Electronic Structure and Transport Study

Abstract

Electronic structure and transport is theoretically studied for neutral, all-metal aromatic sandwich molecules, Al4MAl4 (M = Cr, Mo) along with Al4 and Al4M (M = Cr, Mo) clusters in two-probe setups with silver and gold electrodes. Detailed electronic structure and transport studies of metallaromatic Al4MAl4 molecules show high electronic conductance [2.5*10(-4) S for Al4CrAl4 and 2.9*10(-4) S for Al4MoAl4] and three conduction channels simultaneously contribute to the total transmission probability. The study of transport properties of the bare Al4 cluster and Al4M cluster also show very high electronic conductance. The neutral Al4 cluster, when connected parallel to the electrodes, four Al atoms couple to the electrode atoms and at least eight electron conduction pathways contribute simultaneously to the conductance whereas for perpendicular connectivity only three conduction channels operate. All the molecules couple strongly to the electrodes by well-defined metal-metal bonds owing to their metallic nature indicating an easier electrode integration process, and the calculated current voltage curves are almost linear till applied voltages of 1 V for Al4MAl4 (M = Cr, Mo). The electronic transport of the clusters studied here resembles the values found for metal atomic chains in break junction studies.

Theoretical investigation on icosahedral C60(FeCp)12: A hybrid of C60and ferrocene

“…Ferrocene (Fe(Cp) 2 ) is another “star molecule” of the 20th century. It is first reported by Kealy and Miller in 1950s, then researchers reveal that it has the special sandwich structure containing a metal‐π bonding system . As there are pentagonal carbon arrays in both C 60 and ferrocene molecules, an intriguing idea of synthesizing their hybrid complex through face‐to‐face fusion arises much interests.…”