We investigate atomistic mechanisms governing hydrogen release and uptake processes in ammonia borane (AB) within the framework of the density functional theory. In order to determine the most favorable pathways for the thermal inter-conversion between AB and polyaminoborane plus H(2), we calculate potential energy surfaces for the corresponding reactions. We explore the possibility of enclosin...

We prove that, at low temperature, the line of separation between the two pure phases shows large fluctuations in shape. This implies the translation invariance of the correlation functions associated with some non translation invariant boundary conditions and should be a peculiarity of the dimensionality of the model. 1. The Line of Separation It has recently been conjectured that the surface ...

2014 The physical properties (electric and magnetic) of (FeNb)Nb2Se10, (Fe, V, Nb)Nb2Se10, (Cr, Nb) Nb2Se10 and (Fe, Ta, Nb) (Nb, Ta)Se10 are reported and a discussion is given in relation to their structural type. These four compounds exhibit two types of chains within the unit cell, running in a direction parallel to the monoclinic b axis (FeNb3Se10 structural type) : a trigonal prismatic cha...

Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N2. The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N2 and H2 + N2 and with recent experimental re...

In the present study, molecular dynamics simulations have been utilized to provide fundamental understanding of melting behavior of pure Pd and Pt nanoparticles with the size of 10 nm in diameter, both free and graphene-supported during continuous heating. The embedded atom method is employed to model the metal-metal interactions, whereas a Lennard-Jones potential is applied to describe the met...

Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...

The infrared spectroscopy of molecules, complexes, and molecular aggregates dissolved in superfluid helium clusters, commonly called HElium NanoDroplet Isolation (HENDI) spectroscopy, is an established, powerful experimental technique for extracting high resolution ro-vibrational spectra at ultra-low temperatures. Realistic quantum simulations of such systems, in particular in cases where the s...

A theoretical study of rotational collision of LiH(X(1)Σ(+),v = 0, J) with Ar has been carried out. The ab initio potential energy surface (PES) describing the interaction between the Ar atom and the rotating LiH molecule has been calculated very accurately and already discussed in our previous work [Computational and Theoretical Chemistry 993 (2012) 20-25]. This PES is employed to evaluate the...

We study molecular mobility on a graphene nanoroad (GNRD), a pristine graphene strip embedded in between two hydrogenated graphene domains serving as a nanoscale pathway for transporting admolecules. Our molecular dynamics simulations using a prototype physisorbed C60 admolecule demonstrate that the proposed GNRD is able to confine the diffusive motion of the admolecule within the nanoroad up t...