Related papers: What is the ground-state structure of intermediate…
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.…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Fullerenes are lowest energy structures for gas phase all-carbon particles for a range of sizes, but graphite remains the lowest energy allotrope of bulk carbon. This implies that the lowest energy structure changes nature from fullerenes…
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…
The classical ground state magnetic response of fullerene molecules that resemble capped carbon nanotubes is calculated within the framework of the antiferromagnetic Heisenberg model. It is found that the magnetic response depends subtly on…
A novel growth technique for low density, non-icosahedral carbon onion-like structures on Cu surface is described. The technique differs with the formation of carbon onions inside the C1+ implanted metal surfaces at high temperatures with…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
We explore the possibility that novel geometrical structures analogous to carbon Fullerenes may exist in Nature on the femtometer scale. QCD predicts the existence of special topological gluon field configurations called baryon junctions…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
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…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…