Related papers: Interactions between two C60 molecules measured by…
Generalizing the procedures of Girifalco and of Verheijen et al. and using results of the preceding work it has been derived the interaction potential between the molecules of different fullerenes Cn and Cm at orientationally disordered…
The analytical expressions for the van der Waals potential energy and force between two crossed carbon nanotubes are presented. The Lennard-Jones potential for two carbon atoms and the method of the smeared out approximation suggested by…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
A method for the separation and quantitative characterization of the electrostatic and Van der Waals contribution to tip-sample interaction in non-contact Scanning Force Microscopy is presented. It is based on the simultaneous measurement…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
Cyclocarbon molecules are critical in understanding the carbon structure formation and the nature of the interaction between carbon atoms. In cyclocarbons, light elements such as H, O and N may interplay with rings to form doped cyclocarbon…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
The multiplet structure induced by the Coulomb interactions in C$_{60}^{n-}$ ($n = 1 - 12$) is analyzed. The partially ocuppied LUMO gives rise to a set of levels which fill a relatively wide band ( $\approx 2-3$ eV ). A large ($\sim 1$ eV)…
The electrostatic interaction between an excited atom and a diatomic ground state molecule in an arbitrary rovibrational level at large mutual separations is investigated with a general second-order perturbation theory, in the perspective…
The effective interaction between two parallel strands of helical bio-molecules, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we study a simple…
The apex atom of a W scanning probe tip reveals a non-spherical charge distribution as probed by a CO molecule bonded to a Cu(111) surface [Welker et al. Science, 336, 444 (2012)]. Three high-symmetry images were observed and related to…
Scanning tunneling microscopy using a CO-functionalized tip is combined with simulations to explore the impact of the CO tilt angle on topographies of a single Cu atom and CO molecule adsorbed on Cu(111). Images of the Cu atom acquired with…
We investigated insulating Cu$_2$N islands grown on Cu(100) by means of combined scanning tunneling microscopy and atomic force microscopy with two vastly different tips: a bare metal tip and a CO-terminated tip. We use scanning tunneling…
We study the interaction potential between two polyions inside a colloidal suspension. It is shown that at large separation the interaction potential is purely repulsive, with the induced attractive interactions being doubly screened. For…
The discovery of the C60 fullerene opened new horizons to design carbon nanostructures with targeted electronic structure as well as transport and optical properties. For example, endohedral 12C60 molecules were proposed as candidates for…
We examine the effect of van der Waals (vdW) interactions between atomic force microscope (AFM) tips and individual carbon nanotubes (CNTs) supported on SiO2. Molecular dynamics (MD) simulations reveal how CNTs deform during AFM…
We have studied the effect of including nearest-neighbor, electron-electron interactions, in particular the off-diagonal (non density-density) terms, on the spectra of truncated tetrahedral and icosahedral ``Hubbard molecules,'' focusing on…
The contrast obtained in scanning tunneling microscopy (STM) and atomic force microscopy (AFM) images is determined by the tip termination and symmetry. Functionalizing the tip with a single metal atom, CO molecule or organic species has…
Recent advances in scanning probe techniques rely on the chemical functionalization of the probe-tip termination by a single molecule. The success of this approach opens the tantalizing prospect of introducing spin sensitivity through the…