Application of Superhalogens in the Design of Organic Superconductors

TL;DR

This study explores the use of superhalogens in designing new organic superconductors by examining their electronic properties and potential to replace traditional anions in known superconducting salts.

Contribution

It introduces the concept of applying superhalogens in the design of organic superconductors, expanding the scope of materials beyond traditional halogen-based anions.

Findings

Superhalogens have higher vertical detachment energy than halogen anions.

Certain superhalogens like BO2 and B2F7 behave similarly to traditional anions in superconductors.

The concept of superhalogens can be effectively used in designing novel organic superconductors.

Abstract

Bechgaard salts, (TMTSF)2X (TMTSF = tetramethyl tetraselenafulvalene and X = complex anion), form the most popular series of organic superconductors. In these salts, TMTSF molecules act as super-electron donor and X as acceptor. We computationally examine the electronic structure and properties of X in commonly used (TMTSF)2X (X = NO3, BF4, ClO4, PF6) superconductors and notice that they belong to the class of superhalogens due to their higher vertical detachment energy than halogen anions. This prompted us to choose other superhalogens such as X = BO2, BH4, B2F7, AuF6 and study their (TMTSF)2X complexes. Our findings suggest that these complexes behave more or less similar to those of established (TMTSF)2X superconductors, particularly for X = BO2 and B2F7. We, therefore, believe that the concept of superhalogen can be successfully applied in the design of novel organic superconductors.