Related papers: Stability of different phases of (C60)2 Structures
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…
We consider dipolar interactions between heteronuclear molecules in low-dimensional geometries. The setup consists of two one-dimensional tubes. We study the stability of possible few-body complexes in the regime of repulsive intratube…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
Starting from a multipole expansion of intra- molecular Coulomb interactions, we present configuration interaction calculations of the molecular energy terms of the hole configurations hu^m, m=2-5, of C60^{m+} cations, of the electron…
We present a statistical mechanics approximation scheme for the explicit treatment of spacer-mediated configurational correlations among the mesogenic units that form a dimer molecule. The approximation is applied to the description of the…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
The infrared- and Raman-active vibrational modes of C60 were measured in the various structural states of Rb1C60. According to earlier studies, Rb1C60 has an $fcc$ structure at temperatures above ~100C, a linear chain polymer orthorhombic…
We report intermolecular potential-energy calculations for solid C_${70}$ and determine the optimum static orientations of the molecules at low temperature; we find them to be consistent with the monoclinic structural model proposed by us…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
Among the phases of SiO2 are alpha and beta cristobalites, which have a long and somewhat controversial history of proposed structural assignments and phase-transition mechanisms. Recently, Zhang and Scott found new indications that the…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
We consider the ground states of binary atomic boson-boson and fermion-fermion mixtures confined in one-dimensional box potentials by simulating the systems using few-body models with delta-function interactions and many-body models with…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
If particles interact according to isotropic pair potentials that favor multiple length scales, in principle a large variety of different complex structures can be achieved by self-assembly. We present, motivate, and discuss a conjecture…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
CsO2 is a member of the family of alkali superoxides (formula AO2 with A= Na, K, Rb and Cs) that exhibit magnetic behavior arising from open $p$-shell electrons residing on O2- molecules. We use neutron diffraction to solve the crystal and…
Force and conductance were simultaneously measured during the formation of Cu-C60 and C60-C60 contacts using a combined cryogenic scanning tunneling and atomic force microscope. The contact geometry was controlled with submolecular…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…