Related papers: Selecting Boron Fullerenes by Cage-Doping Mechanis…
Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…
Krueger some years ago proposed a cluster LiBeBCNOF, now called periodane. His ground-state isomer proposal has recently been refined by Bera et al. using DFT. Here, we take the approach of molecules in such a cluster as starting point. We…
We propose a new route to achieve the superconducting state in Boron-rich solids, the hole doping of B$_{12}$ icosahedra. For this purpose we consider a prototype metallic phase of B$_{13}$C$_2$. We show that in this compound the Boron…
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 predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…
Cubic boron nitride (cBN) is an ultra-wide bandgap, super-hard material with potential for extreme-temperature and -pressure applications. A proof-of-principle p-n junction using cBN was demonstrated almost three decades ago. However, to…
Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…
It has long been believed that the Pomeron, which has been successful in phenomenological fits to high energy scattering data, is associated with gluonic exchange. By determining the Regge-nucleon vertex in terms of previously determined…
A method of creating pseudopure spin states in large clusters of coupled spins is described. It is based on filtering multiple-quantum coherence of the highest order followed by a time-reversal period and partial saturation. Experimental…
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal desorption spectrometry (TDS) and ab initio calculations. The…
An unambiguous identification of glueballs in experiments will be of great significance, because their existence is an important test of QCD. The proposal, advanced here, is to experimentally search for glueballs as peaks in the invariant…
Recent discoveries of supposedly pure alpha-tetragonal boron require to revisit its structure. The system is also interesting with respect to a new type of geometrical frustration in elemental crystals, which was found in beta-rhombohedral…
The formation of quasi-spherical cages from protein building blocks is a remarkable self-assembly process in many natural systems, where a small number of elementary building blocks are assembled to build a highly symmetric icosahedral…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization…
Borophene, a monoatomic layer of boron atoms, stands out among two-dimensional (2D) materials, with its versatile properties of polymorphism, metallicity, plasmonics, superconductivity, tantalizing for physics exploration and…
A semiclassical theory of high energy scattering based on interrupted tunneling (instantons) or QCD sphaleron production has been recently developed to describe the growing hadronic cross section and properties of the soft Pomeron. In this…