From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

Abstract

Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Cr n metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

Band Structures of Quasi-One-Dimensional Incommensurate Helical Systems: A Case Study of Infinite Chromium Extended Metal Atom Chain

“…This result is in accordance with previous investigations based on either EHT , or DFT . Therefore, under the band picture, infinite Cr EMAC with equal Cr–Cr bond lengths is metallic. − Additional figures for PDOS of infinite Cr EMAC are in Figures S1–S3.…”

“…The Fermi level is −10.769 eV, which is close to previous extended Huckel theory result (−10.77 eV) by Matsuura and Matsukawa. 34,35 On the other hand, we are aware that Li et al 33 calculated band structure of infinite Cr EMAC by density functional theory and their Fermi level is −0.108 e/au (−2.939 eV). To facilitate later investigations of the metal−ligand interaction, we locate and examine the Cr 3d bands as follows.…”

“…Extended metal atom chains (EMACs), or metal string complexes (MSCs), are potential candidates for molecular wires, electronics, − and single-molecule magnets. , This family of molecules features a linearly aligned metal atom chain in the center with possible direct metal–metal bonding. Experimentally, the length and possible combinations of different metals and ligands have long been under extensive investigations. − As for the theoretical part, electronic structures of finite EMACs are extensively calculated. − In addition, electron transport properties of a single molecular wire based on EMACs have been systematically studied both experimentally and theoretically. ,− However, for such promising molecular wires, band structures of infinite EMACs are rarely reported, to the best of our knowledge. − …”