Related papers: Stability of C20 fullerene chains
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
We study the cluster structure of 21Ne and 21Na within the framework of the cluster shell model (CSM) and show that they have a complex cluster structure with the coexistence of a 20Ne+n, 20}Ne+p structure and a 19Ne+2n, 19}F+2p structure.…
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…
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…
We have investigated most stable superheavy nuclei by studying the decay properties such as alpha decay, cluster decay and spontaneous fission. We have investigated nine stable nuclei in the island of stability which can be detected through…
We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at…
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
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…
New stable Volleyballenes Y20C60, La20C60, and Lu20C60 molecular clusters have been proposed using first-principles density functional theory studies. In conjunction with recent findings for the scandium system, these findings establish…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C2 addition leading to C60 was modelled and three main routes,…
We develop a probabilistic method for assessing the tail behavior and geometric stability of one-dimensional n i.i.d. samples by tracking how their span contracts when the most extreme points are trimmed. Central to our approach is the…
Instabilities for boson-fermion mixed condensates of trapped Alkali atoms due to the boson-fermion attractive interaction are studied using a variational method. Three regions are shown for their instabilities according to the boson-fermion…
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…
Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
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…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…