Stuffing Improves the Stability of Fullerenelike Boron Clusters

Abstract

First-principles electronic structure calculations show that boron clusters B98, B99, B100, B101, and B102 based on icosahedral-B12 stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral B12 each vertex of which is connected to the apex of a pentagonal pyramid (B6) via radial 2c-2e sigma bonds. The resulting B84 (B(12)@B(12)@B(60)) retains the same symmetry as C60, and the B(n) (n=84-116) clusters are generated around it. We further project the possibility of producing such B12 based giant clusters.

Structural and bonding properties of bcc-basedB80solids

“…29 It is also reminiscent of the stuffed fullerenelike boron clusters with a central B 12 icosahedron that have recently been calculated to be more stable than hollow counterparts. 30 If viewed as two nested cages, boron atoms in triangular regions on the outer cage pucker inward to form bonds with those in the inner icosahedron. Thus despite the relatively low energy of the isolated B 80 cage among hollow spherical structures, 12 results for the solids and the nested boron cages indicate a preference to form buckled surfaces that allow intermolecular covalent bonding, which is in clear distinction to carbon analogs.…”

Exploring at nanoscale from first principles

“…To make up the 50 electrons, they tried to stuff 14 to 18 B atoms into the B 84 cluster (each B atom contributes three electrons), making a series of boron clusters B N (98 N 102). Interestingly, these clusters are even more stable than the B 80 cluster [26].…”

Low-dimensional boron: searching for Dirac materials

“…As carbon's neighbor in the periodic table, boron is in many ways an analog of carbon and its nanostructures (clusters, nanotubes, nanowires, nanobelts, fullerenes, and so on) [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22]. Meanwhile, it is also a natural candidate in the hopes of replicating or even surpassing the unique properties and diversity of the forms of carbon.…”

“…Many 2D structures (such as 2D-B 14 and 2D-B 16 , which contain 14 and 16 atoms per unit cell, respectively) are much lower in energy than the α-sheet [27]. They were completely different from each other in structural form, which reveal that the nonzero thickness plays an important role in decreasing the total energy, leading rich structural diversity in 2D boron system.…”