Ionization energies, Coulomb explosion, fragmentation, geometric, and electronic structures of multicharged boron clusters Bn(n=2–13)

B14: An all-boron fullerene

“…At small cluster size, all of the theoretical and experimental studies suggested that (quasi-)planar isomers are most stable. [8][9][10][11][12][13][14][15][16][17] A structural transformation from (quasi-)planar to double-ring tubular structures occurs in the size range of B 16 to B 24 , depending on the charge state of the clusters. 13,[18][19][20][21][22] For larger boron clusters, some tubular, cage, and core-shell structures are theoretically suggested.…”

Fragmentation and Coulomb explosion of multicharged small boron clusters

“…Recently, we have investigated optimized geometries of these structures in the range −2 Q 5 and confirmed that they have either planar or quasiplanar geometries. 8 There, we also studied the vibrational frequencies, the binding energy per atom, the second energy difference, and a few dissociation paths. In this paper we proceed in determining further possible fragmentation channels for multicharged boron clusters as a function of their size and charge.…”

“…Notice that singly and doubly ionized parents need energy to fragment. Indeed, B 8 Comparing E values of the reactions analyzed so far, we conclude that in the binary fragmentation of multicharged boron clusters, B + 1 is the predominant, or the most favorable, fragment, and next comes B + 2 . Parents prefer to emit B + 2 instead of B +2…”

“…We found that B +2 2 , B +2 3 , B +3 4 , B +3 5 , B +4 6 , B +4 7 , B +5 8 , B +5 9 , B +5 10 , B +6 11 , B +6 12 , and B +6 13 are all unstable. 8 In order to find the equilibrium configuration of a charged cluster, we adopted the following recipe. Atomic positions of a relaxed neutral cluster were chosen as the initial coordinates of atoms in its own singly charged state.…”

“…Various ab initio studies have explored the electronic and atomic properties of small boron clusters both in neutral and charged states. [8][9][10][11][12][13][14][15][16][17] Electronic properties of neutral and anionic boron clusters of three and four, 18 five, 19 six, 20 seven, 21 eight and nine, 22 twelve, 23 and twenty 24 atoms were studied via photoelectron spectroscopy and ab initio methods. These studies show that small-size boron clusters prefer either planar-or quasiplanartype atomic arrangements.…”