Metastable exohedrally decorated Borospherene B₄₀

Area of Science:

• Inorganic Chemistry
• Materials Science
• Computational Chemistry

Background:

• Borospherene, a non-carbon fullerene, has spurred interest in its decorated forms.
• Theoretical studies predicted stable exohedrally decorated borospherenes (M₆@B₄₀).

Purpose of the Study:

• To computationally assess the stability of proposed M₆@B₄₀ exohedrally decorated borospherenes.
• To identify the lowest energy structures and their stability.

Main Methods:

• Utilized the Minima Hopping Method (MHM), a global geometry optimization technique.
• Employed density functional theory (DFT) calculations to determine electronic structure and energies.
• Investigated decorated borospherenes with various metal atoms (Li, Na, K, Rb, Be, Mg, Ca, Sr, Sc, Ti).

Main Results:

• The proposed M₆@B₄₀ fullerene structures were found not to be global minima.
• New, significantly deformed, low-symmetry structures with lower energies were identified.
• These low-energy structures exhibit a tendency to aggregate and form chemical bonds.

Conclusions:

• The stability of previously proposed exohedrally decorated borospherenes is questionable.
• Synthesizing bulk materials from these specific M₆@B₄₀ structures may be challenging due to their aggregation tendency.
• Further research is needed to explore the synthesis and properties of stable boron fullerene derivatives.