Abstract
A family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B12icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made. We show that the most stable boron sheets are not necessarily precursors of very stable boron cages. Our finding is a step forward in the understanding of the structure of the recently produced boron nanotubes.
Highlights
A family of unusually stable boron cages was identified and examined using first-principles local-density functional method
We will describe the properties of a family of boron nearly round cages which are built from crossing boron double-rings (DRs)
To look for similar connections between boron nanostructures we have investigated boron nanotubes derived from the B80 cages
Summary
A family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made. We show that the most stable boron sheets are not necessarily precursors of very stable boron cages. We will describe the properties of a family of boron nearly round cages which are built from crossing boron double-rings (DRs). We will show how to construct bigger cages with similar structural characteristics to those found in B12 and B80. We will show the connection between boron cages and nanotubes as well as their precursors—boron sheets
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