Alkalized Borazine: A Simple Recipe to Design Superalkali Species

TL;DR

This paper presents a straightforward method to design superalkali species by substituting alkali metals into borazine, demonstrating that certain substitutions result in species with ionization energies lower than lithium, indicating superalkali behavior.

Contribution

It introduces a simple substitution strategy in borazine to create novel superalkali species with lower ionization energies, supported by density functional calculations.

Findings

Ionization energy decreases with more Li substitutions.

B3N3H6-xLix species become superalkalis at x=4.

All species maintain a planar structure.

Abstract

We propose a simple yet effective route to the design of superalkalis, by successive alkali metal substitution in borazine (B3N3H6). Using Li atoms, our density functional calculations demonstrate that the vertical ionization energy (VIE) of B3N3H6-xLix decreases with the increase in x for x equals 1-6. For x equals 4, the VIE of B3N3H6-xLix becomes lower than that of Li atom, thereby indicating their superalkali nature. More interestingly, all these species are planar such that NICSzz value at the rings center is reduced. These novel superalkalis are expected to stimulate further interests in this field.