B₈₀ and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages

Abstract

Unbiased search on the potential energy surface of medium-sized boron clusters, with B(80), B(74), and B(68) as representatives, was carried out using simulated annealing incorporated with first-principles molecular dynamics. These boron clusters thermodynamically prefer the B(12)-centered core-shell structures, which resemble the fragment of bulk boron solids. Though these core-shell clusters lack a descriptive symmetry and may not be the true global minima, the core-shell B(80) is about 25 meV/atom lower in energy than the widely assumed highly stable "magic" B(80) fullerene. The electronic states and photoelectron spectra of these clusters are closely correlated to the structural motif, which may be helpful for detecting the cluster configurations in experiments.

Nitrogen removal from natural gas using solid boron: A first-principles computational study

“…In recent years, novel boron clusters and boron crystals have attracted extensive attentions, [7][8][9][10][11][12][13][14][15] due to their unique physicochemical properties. [12,[16][17][18][19] There are growing interests in exploring the structures and properties of pure boron clusters and boron containing compounds because they have a wide variety of applications from nuclear reactors to superhard, thermoelectric and high energy materials.…”

Elasticity, Flexibility, and Ideal Strength of Borophenes

“…Since the advent of graphene, 2 twodimensional (2D) materials that are one or several atoms thick reign the current field of materials research. As boron has demonstrated striking similarity to carbon, forming planar clusters 1,[3][4][5][6][7][8] , cage-like fullerences [9][10][11][12][13][14][15] and 1D nanotubes 7,[16][17][18][19][20][21] , extensive theoretical efforts have been devoted to exploring graphene analogues of boron-borophenes [22][23][24][25][26] . Unlike graphene or hexagonal boron nitride (h-BN) that have exclusively stable honeycomb lattice, the borophene is predicted to be polymorphic 27 with numerous states near the ground-state energy line, due to a highly variable network of hollow hexagons (HHs) in a reference triangular lattice.…”

Comprehensive genetic algorithm forab initioglobal optimisation of clusters

“…For the small clusters, Na 9 + has a tricapped trigonal prism configuration with D 3h symmetry; then Na 15 + can be obtained by adding two sodium atoms on the nearby facets of a 13-atom icosahedron. The most stable structure of Na 21 + cluster can be regarded as a double icosahedron of Na 19 with two additional Na atoms capped on the waist.…”

“…[10] In the SA procedure, the system is first heated up to a high temperature (exceeding the melting point) and then gradually cooled down to room temperature via molecular dynamics (MD) or Monte Carlo simulations, which can be combined with either empirical potentials or first-principles methods. Even though SA procedure combined with first-principles calculations is a robust method and has been successfully employed to a series of clusters, such as Cd n Te n (n = 1-14), [11] Li n (n = 20,30,40,50), [12] P + 2m+1 (m = 1-12), [13] B 28 , [14] B 80 , [15] and B [101][102][103] , [16] it cannot guarantee the global minimum of the PES unless the annealing time is sufficiently long.…”