A new class of $32n^{2}$ boron cages which are made closed by six squares is proposed and a procedure to build such cages using an α-boron sheet is described. Each member from this infinite set of boron cages has a structure that is compatible with the most stable α-boron sheet that maintains an optimal balance of the two-center and three-center bonds. Accurate density functional calculations with a large polarized Gaussian basis set show that B32, B96, B128, and B288 are energetically stable structures. The smallest B32 cage from this class has the HOMO-LUMO gap of 1.32 eV, the largest amongst the boron cages and boron fullerenes studied so far
Its low weight, high melting point, and large degree of hardness make elemental boron a technologica...
Thermodynamic stability together with the vibrational spectrum of several structural motifs of the p...
The successful experimental syntheses of two-dimensional (2D) boron allotropes with intriguing prope...
AbstractA family of unusually stable boron cages was identified and examined using first-principles ...
Using the recent idea of balancing two-center and three-center bondings between boron atoms, a new c...
The boron conundrum: the viability of large hollow boron cagesIn this doctoral thesis we investigate...
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-...
Solid R-B12 rhombohedral and γ-B28 orthorhombic boron as well as boron nanostructures in the form of...
The discovery of borospherenes unveiled the capacity of boron to form fullerene-like cage structures...
Solid α-B12 rhombohedral and γ-B28 orthorhombic boron as well as boron nanostructures in the form of...
First-principles electronic structure calculations show that boron clusters $B_{98}$, $B_{99}$, $B_{...
The cage-like structures containing octagonal holes are located as the lowest-lying isomers for the ...
First-principles electronic structure calculations show that boron clusters B98, B99, B100, B101, an...
The structural stability of MB<sub>40</sub> (M = Li, Na, K, Ba, and Tl) is investigated on the basis...
Quantum chemical methods were employed to investigate the structure, bonding, properties, and viabil...
Its low weight, high melting point, and large degree of hardness make elemental boron a technologica...
Thermodynamic stability together with the vibrational spectrum of several structural motifs of the p...
The successful experimental syntheses of two-dimensional (2D) boron allotropes with intriguing prope...
AbstractA family of unusually stable boron cages was identified and examined using first-principles ...
Using the recent idea of balancing two-center and three-center bondings between boron atoms, a new c...
The boron conundrum: the viability of large hollow boron cagesIn this doctoral thesis we investigate...
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-...
Solid R-B12 rhombohedral and γ-B28 orthorhombic boron as well as boron nanostructures in the form of...
The discovery of borospherenes unveiled the capacity of boron to form fullerene-like cage structures...
Solid α-B12 rhombohedral and γ-B28 orthorhombic boron as well as boron nanostructures in the form of...
First-principles electronic structure calculations show that boron clusters $B_{98}$, $B_{99}$, $B_{...
The cage-like structures containing octagonal holes are located as the lowest-lying isomers for the ...
First-principles electronic structure calculations show that boron clusters B98, B99, B100, B101, an...
The structural stability of MB<sub>40</sub> (M = Li, Na, K, Ba, and Tl) is investigated on the basis...
Quantum chemical methods were employed to investigate the structure, bonding, properties, and viabil...
Its low weight, high melting point, and large degree of hardness make elemental boron a technologica...
Thermodynamic stability together with the vibrational spectrum of several structural motifs of the p...
The successful experimental syntheses of two-dimensional (2D) boron allotropes with intriguing prope...