A study of the electron structure of endohedrally confined atoms using a model potential

Abstract

A novel model potential for modelling the environment of atoms and molecules inside fullerenes is proposed. The model takes into consideration that the electrons of the guest atom or molecule are affected by an attractive short-range Gaussian shell to simulate the C n cage. As a test case, the present model is employed to study the electronic structure of an endohedrally confined hydrogen atom by C 36 and C 60 fullerenes. This study is performed using a new implementation of the p-version of the finite-element method by a self-consistent finite-element methodology. The results are then compared with previous ones obtained by using other short-range model potentials.

Two Photon Processes in an Atom Confined in Gaussian Potential

“…In order to demonstrate the effect of these parameters, only two values of V 0 and σ have been selected for pictorial representation of the results. Our results should be experimentally relevant, since the range of values of the Gaussian confinement parameters selected for studying the two photon processes in the present work approximately overlaps the range of values taken by Nascimento et al [40]. In Figures 1-5, the panel on the left corresponds to σ = 1 a.u.…”

“…In particular, the Gaussian confinement causes drastic changes in the physical properties of a confined atom [26]. The Gaussian confining potential has many applications in modelling of the atoms and molecules confined in a cage of carbon [40]. The purpose of this work is to investigate the effect of Gaussian confinement on the TPA process.…”

On the shell‐confined atom problem

“…It is a common practice to analyze the polarizabilities of spherically confined systems simultaneously with the approximations proposed by Kirkwood (α K ), Buckingham (α B ) and Unsöld (α U ). [41][42][43] (see eg, relations (14,16,19) in Ref. [44] and the history of the problem in Ref.…”

O método do elemento finito aplicado ao estudo de colisões atômicas e moleculares

“…Primeiro diagonalizamos uma matriz a fim de encontrarmos os autovalores e autofunções do problema hiperangular para cada valor do hiperraio. Para isso usamos a p-MEF unidimensional com a malha otimizada [7]. A segunda etapaé a obtenção da matriz R hiperesférica usando os valores obtidos no problema hiperangular.…”