Related papers: Sc20C60: A Volleyballene
A dripline nucleus $^{22}$C is studied in a Borromean three-body model of $^{20}$C+$n$+$n$. The valence neutrons, interacting via a realistic potential, are constrained to be orthogonal to the occupied orbits in $^{20}$C. We obtain ample…
The assembly of molecules to form covalent networks can create varied lattice structures with distinct physical and chemical properties from conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks,…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
The thermal stability of the (C_20)_2 cluster dimer consisting of two C_20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C_20)_2 dimer at temperatures T = 2000 - 3500 K show that the finite…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
The soliton-like coherent structure (SCS), which has been verified to exist in both transitional and turbulent boundary layers1-4, still poses a challenge in the understanding of its formation and behavior. In our previous study (Niu et…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…
We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C60. Narrow infrared absorption lines at the temperature of 6K correspond to vibrational excitations in combination with…
Single-walled carbon nanotubes (SWCNTs) in their pristine form have high thermal conductivity whose further improvement has attracted a lot of interest. Some theoretical studies have suggested that the thermal conductivity of a $(10,10)$…
Endohedral metallofullerenes have been extensively studied, since the first experimental observation of La@C60 in a laser-vaporized supersonic beam in 1985. However, all of these studies have been carried out on metallofullerenes larger…
The localization of the valence electron of $H$, $Li$ and $Na$ atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
Assembling clusters on surfaces has emerged as a novel way to grow thin films with targeted properties. In particular, it has been proposed from experimental findings that fullerenes deposited on surfaces could give rise to thin films…
An analysis of the structural properties of three-dimensional Coulomb clusters confined in a spherical parabolic trap is presented. Based on extensive high accuracy computer simulations the shell configurations and energies for particle…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Stability of the bound ground states in the six five-body muonic $a b \mu e_2$ ions (or $(a b \mu e_2)^{-}$) and ten six-body $a b c \mu e_2$ quasi-molecules is investigated. The notations $a, b, c$ stand for the bare nuclei of three…
We demonstrate the role played by the fullerene shell in the photoionization and vacancy decay of endohedral atoms A@C60. It is shown, partly in the frame of a rather simple model that describes the fullerene shell, partly using only the…
The C60 molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes (T1u) near 18.9, 17.4, 8.5, and 7.0 microns. The strengths of the mid-infrared emission bands…
The smallest fullerene, dodecahedral C20, is studied using a one band Hubbard model parameterized by U/t. Results are obtained using exact diagonalization of matrices with linear dimensions as large as 5.7 x 10^9, supplemented by quantum…