相关论文: Carbon Dimer in Silicon Cage: A Class of Highly St…

A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Silicon carbide (SiC) is one of the major cosmic dust components in carbon-rich environments. However, the formation of SiC dust is not well understood. In particular, the initial stages of the SiC condensation (i.e. the SiC nucleation)…

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…

A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…

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…

Tight-binding molecular dynamic simulations have revealed that Si$_{12}$ is an icosahedron with all atoms on the surface of an approximately 5 \AA~ diameter sphere. This is the most spherical cage structure for silicon clusters in the 2-13…

The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…

The Hartree-Fock (HF) method, supplemented by low-order Moller-Plesset (MP2) perturbation theory, has been utilized to predict the nuclear geometry, assuming planarity, of a low-lying isomer of the free space cluster BOSi$_2$. The planar…

The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…

We present a density-functional (DF) study of structures of Si cage clusters that encapsulate metal atoms. As a prototypical example, the case of WSi$_{n}$ clusters is shown. To obtain the low-energy clusters in efficient and unbiased ways,…

Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…

The low-energy electronic Hamiltonian for the thinest zigzag carbon nanotube, embedded into a dielectric host, is derived and its phase diagram is discussed. The specific multi-band structure and the microscopic form of the…

Using density functional theory calculations, we study doping of a Cr, Mo, and W atom in boron clusters in the size range of 18-24 atoms and report the finding of metal atom encapsulated fullerene-like cage structures with 20 to 24 boron…

Defect qubits in 4H-SiC are outstanding candidates for numerous applications in the rapidly emerging field of quantum technology. Carbon clusters can act as emission sources that may appear after thermal oxidation of 4H-SiC or during…

We give a brief overview of recent work examining the presence of $\alpha$-clusters in light nuclei within the Skyrme-force Hartree-Fock model. Of special significance are investigations into $\alpha$-chain structures in carbon isotopes and…

Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…

The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…