Related papers: Structural stability of the $B_{80}$ fullerene aga…
We provide a uniform approach to obtain sufficient criteria for a (higher order) fixed point of a given bracket structure on a manifold to be stable under deformations. Examples of bracket structures include Lie algebroids, Lie…
Large-area single-crystal surface structures were successfully prepared on Cu(111) substrate with boron deposition, which is critical for prospective applications. However, the proposed borophene structures do not match the scanning…
We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be…
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…
We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
Boron bulk crystals are marked by exceptional structural complexity and unusual related physical phenomena. Recent reports of hydrogenated $\alpha$-tetragonal and a new $\delta$-orthorhombic boron B$_{52}$ phase have raised many fundamental…
We examine the vibrational stability of three candidate structures for the B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral O symmetry, a cage with S_4…
Small cationic fullerene fragments, produced by electron impact ionization of C60, were mass-selected and accumulated in cryogenic Ne matrixes. Optical absorption spectroscopy of these fragments with up to 18 carbon atoms revealed linear…
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like…
We have studied the potential barriers for the penetration of atomic beryllium or boron inside the C60 fullerene by performing ab initio density functional theory (DFT) calculations with three variants for the exchange and correlation:…
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
Two-dimensional (2D) crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs…
New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…
A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…
We give a brief review of developments in the field of exotic hadrons formed of more than three quarks and/or antiquarks. In particular we discuss the stability of multiquark systems containing heavy flavours. We show that the gluon…