Related papers: Carbon clusters: From ring structures to nanograph…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
Coulomb interactions can have a decisive effect on the ground state of electronic systems. The simplest system in which interactions can play an interesting role is that of two electrons on a string. In the presence of strong interactions…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au10, Au20, Au30, Au50. Nanoscale gold…
Carbon nanorings are hoop-shaped, {\pi}-conjugated macrocycles which form the fundamental annular segments of single-walled carbon nanotubes (SWNTs). In a very recent report, the structures of chiral carbon nanorings (which may serve as…
The radiative cooling rates of C$_N^+$ clusters ($N = 9, 11, 12, 17-27$) have been measured in the ultrahigh vacuum of an electrostatic storage ring to values on the order of $10^4$ s$^{-1}$. The rates were measured as a competing channel…
Electronic compressibility, the second derivative of ground state energy with respect to total electron number, is a measurable quantity that reveals the interaction strength of a system and can be used to characterize the orderly…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Carbon Nanotubes (CNTs) are one of the most important materials in nanotechnology. In some of their technological applications (electromechanical oscillators and mechanical actuators for artificial muscles, for instance), it is necessary to…
Electronic states in boron-nitride and boron-carbon-nitride nanoribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The charge and spin polarized states are considered, and the…
Although the unconventional $\pi$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the…
We analytically calculate phase boundaries of tunable spin-orbit coupled BECs with effective two-body interactions by using variational method. Phase diagrams for periodically driving $^{87}\rm{Rb}$ and $^{23}\rm{Na}$ systems are presented,…
With the surge of research in quantum information, the issue of producing entangled states has gained prominence. Here, we show that judiciously bringing together two systems of strongly interacting electrons with vastly differing ground…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
The ground-state structures and ferroelectric properties of NbN (N=2-52) have been investigated by a combination of density-functional theory (DFT) in the generalized gradient approximation (GGA) and an unbiased global search with the…
The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by…
A periodic potential applied to a nanotube is shown to lock electrons into incompressible states that can form a devil's staircase. Electron interactions result in spectral gaps when the electron density (relative to a half-filled Carbon…