Related papers: Rich structural polymorphism of monolayer C60 from…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
We investigate atomic and electronic structures of monolayer 1T-TaSe2 using density functional theory calculations. Monolayers of 1T-TaSe2 were recently grown on graphene substrates and suggested as an intriguing Mott insulator [Nat. Phys.…
Monte Carlo computer simulations are used to study the segregation behaviour of two polymers under cylindrical confinement. Using a multiple-histogram method, the conformational free energy, F, of the polymers was measured as a function of…
The low-energy electronic structure of the trilayer cuprate superconductor Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ near optimal doping is investigated by angle-resolved photoemission spectroscopy. The normal state quasiparticle dispersion…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
We have developed a tunable colloidal system and a corresponding simulation model for studying the phase behavior of particles assembling under the influence of long-range magnetic interactions. A monolayer of paramagnetic particles is…
The ground state of a two-dimensional, harmonically confined mesoscopic assembly of up to thirty polar molecules is studied by computer simulations. As the strength of the confining trap is increased, clusters evolve from superfluid, to…
Material inhomogeneities in a superconductor generically lead to broadening of the density of states and to subgap states. The latter are associated with spatial fluctuations of the gap in which quasiparticles can be trapped. Recombination…
Within the framework of the kinetic energy driven d-wave superconductivity, the electronic structure of the electron doped cuprate superconductors is studied. It is shown that although there is an electron-hole asymmetry in the phase…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
We calculate the energy spectrum of quasiparticles trapped by a domain wall separating different time reversal symmetry-breaking ground states in a hexagonal superconductor, such as UPt$_3$. The bound state energy is found to be strongly…
Sequential ionization of fullerene cluster ions (C$_{60}$)$_{n}^{+}$ within multiply-charged helium nanodroplets leads to the intriguing phenomenon of forming and stabilizing doubly- and triply-charged fullerene oligomers. Surprisingly, we…
Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium.…
Mott insulators, in which strong Coulomb interactions fully localize electrons on single atomic sites, play host to an incredibly rich and exciting array of strongly correlated physics. One can naturally extend this concept to cluster Mott…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
In recent decades, scientists have developed the means to engineer synthetic periodic arrays with feature sizes below the wavelength of light. When such features are appropriately structured, electromagnetic radiation can be manipulated in…
Altermagnetism has recently drawn considerable attention in three- and twodimensional materials. Here, we extend this concept to quasi-one-dimensional (Q1D) monolayers assembled from single-atomic magnetic chains. Through systematically…
Phthalocyanines in combination with C$_{60}$ are benchmark materials for organic solar cells. Here we have studied the morphology and electronic properties of co-deposited mixtures (blends) of these materials forming a bulk heterojunction…
We analyze using Poisson equation the spatial distributions of the positive charge of carbon atomic nuclei shell and negative charge of electron clouds forming the electrostatic potential of the C60 fullerene shell as a whole. We consider…
We report on the formation of colloidal complexes resulting from the electrostatic self-assembly of polyelectrolyte-neutral block copolymers and oppositely charged surfactants. The copolymers investigated are asymmetric and characterized by…