New chains of boron and boron hydrogen

Abstract

Ab initio quantum chemical methods were used to study ground-state energies and geometrical configurations of boron and boron hydrogen chains. The ground-state energies of the boron chain were found to be comparable with those of boron clusters. The structure of chains can be obtained by unfolding the two rings of boron nanotubes. The ab initio ground-state energies of the dimerized (BH)n chain were fitted into the SSH model, in order to determine the corresponding parameters for the ground-state energy. According to the SSH model, this dimerization induces a band gap of around 0.6 eV.

Ab initiomany-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters

“…However, because of the proximity of the structures' energy to that of the true ground-state geometries, they can be regarded as metastable states. 28 Thus, with some experimental manipulation, it may be possible to realize such structures in laboratory. Keeping this possibility in mind, we decided to compute the static polarizabilities of ladderlike quasi-one-dimensional structures of boron by ab initio manybody methods.…”

“…Several authors have also reported theoretical calculations on the boron clusters. 17,18,19,20,21,22,23,24,25,26,27,28,29,30 Boustani et al 21 have shown theoretically that, similar to carbon, boron has a strong potential to form stable nanotubular structures. Boustani and coworkers recently studied small cationic 22 and neutral boron clusters 23 and obtained structures that are fundamentally different from crystal subunits of the well-known α− and β− rhombohedral phases of boron, which consist mainly of B 12 icosahedra.…”

“…The main focus of their theoretical work has been to ascertain the structures of larger boron clusters in terms of a small number of building blocks. 27,28 However, recently Sabra and Boustani 28 studied the ground-state energetics of ladder-like quasi-one-dimensional clusters of boron by quantum chemical methods. They concluded that such structures are not the lowest in energy.…”

Boron Quasicrystals and Boron Nanotubes: Ab Initio Study of Various B96 Isomers

“…On the other hand, the convex and spherical clusters are basically composed of a combination of pentagonal (at least one) and hexagonal pyramids (6,12), and the study of the fusion of two and three B icosahedral units suggests that closed tubular structures could be formed inside hypothetical -boron quasicrystals (13,14). Besides composite boron structures doped with foreign atoms [15], boron and boron}carbon chains as well as boron}hydrogen and boron}carbon}hydrogen chains have been investigated (16,17). Due to the fact that one of the most important problems in the "eld of quasicrystals is the determination of the atomic positions, we begin our considerations by studying the rhombohedral unit cells of real -boron crystals.…”

Tunable self-assembly of one-dimensional nanostructures with orthogonal directions

“…The experimental activities in building and investigating boron nanostructures have been accompanied by theoretical activities. The electron deficient character of boron leads to high structural flexibility, and in fact, ab initio calculations predict a variety of boron structures to be stable, including layered, tubular and chain-like boron structures [15][16][17][18]. The BNWs that we observed on Mo(110) are 2-10 nm wide and up to 1 lm long (Fig.…”