Related papers: Dimerization and Fusion of two C60 Molecules
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
The thermal stability of C60 dimers and 2D pressure-polymerized C60 is studied using high-resolution capacitance dilatometry. The transformation of both the dimer and the polymer phases back to 'normal' C60 is excellently described by a…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first principle calculations. The potential energy surface analysis…
The current paper opens a series of papers that are aimed at the determination of barriers that govern the covalent coupling between partners of C60-based composites consisting of two or more fullerenes C60 (C60 dimer and oligomers) (Part…
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…
We study the behaviour of the C60 molecule under very high internal or external pressure using Tersoff as well as Brenner potentials. As a result, we estimate the critical internal and external pressures that lead to its instability. We…
We study the behavior of the C60 molecule under very high internal and external pressure using Tersoff potential. As a result, we calculate the critical internal and external pressures leading to its instability. We also calculate…
A theoretical study proposes the atomic configuration of electron-beam irradiated C$_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C$_{60}$ clusters using density-functional calculations and…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
In the cell, protein complexes form relying on specific interactions between their monomers. Excluded volume effects due to molecular crowding would lead to correlations between molecules even without specific interactions. What is the…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the…
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…
We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional…
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…
C60-functionalized tips are used to probe C60 molecules on Cu(111) with scanning tunneling and atomic force microscopy. Distinct and complex intramolecular contrasts are found. Maximal attractive forces are observed when for both molecules…
We evaluate the equation of state of the quasi-one-dimensional (1D) phase of C60 molecules in small carbon nanotubes, nicknamed ``peas in a pod''. The chemical potential and 1D pressure are evaluated as functions of the temperature and…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
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…