Conformations of cyclopentasilane stereoisomers control molecular junction conductance

Abstract

Here we examine the impact of ring conformation on the charge transport characteristics of cyclic pentasilane structures bound to gold electrodes in single molecule junctions.

Properties and applications of polysilanes

“…Li et al . performed similar studies with cyclopentasilanes anchored with thiophenyl groups . Conductivity of the two isomers, cis and trans cyclopentasilanes (depending on the attachment of the thiophenyl groups to the cyclopentasilane ring), was measured using the STM‐break junction technique.…”

Identifying the Conformational Isomers of Single-Molecule Cyclohexane at Room Temperature

“…8,[23][24][25][26] The discreteness provides the potential for applying data analysis method on single-molecule events to extract detailed information. [27][28][29] Furthermore, the different conformations of the molecular component in single-molecule junctions have distinct charge transport properties, [30][31][32][33][34][35][36][37][38][39][40][41][42][43][44] which provide the sensitivity to distinguish the difference between similar conformational isomers via charge transport investigations. The single-molecule technique could also introduce a confinement effect, 45,46 which could restrict the degree of freedom of molecular components when the electrodes are attached, 47 providing another opportunity to enhance the distinguishability.…”

The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes

“…Although many theoretical investigations have been devoted to exploring the conducting mechanism of molecular junctions constructed using the thiol, pyridine, and amine groups, [34][35][36][37][38][39][40] only a few theoretical studies focus on the intrinsic properties of the molecule-electrode interfaces formed by the Au-SMe bonds. 31,41 Therefore, it is highly desirable to carry out first-principles calculations on representative molecular junctions constructed with the Au-SMe bonds.…”