A simple atomic model for hydrogen confined inside a prolate-shaped C₆₀fullerene cage

Abstract

We present a new theoretical method for the calculation of the electronic structure of the hydrogen atom confined inside a prolate-shaped C60 fullerene cage. The method is based on solving the one-electron Schrödinger equation written in the prolate-spheroidal-coordinate system and using the quasi-atom concept for modelling the effects of the deformed endohedral environment. The energy levels of H@C60 are qualitatively studied as a function of the deformation parameter δ. Avoided crossing points between levels of the same symmetry are revealed.

Multiphoton photodetachment of C60−

“…The energies for the l =0,1,2 states predicted by the ␦-function potential here, are quite close to the corresponding energies predicted 9 by the shell potential for fullerene.…”

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

“…The starting structures have been optimized without any geometry constraints. The similar approach has been successfully used in our previous works for oxygen reduction reaction on the N-doped h-BN monolayer [13], on adsorption of O 2 , H 2 , and C 2 H 4 molecules on the free and supported gold clusters [11,12,16,17,19,59,60] as well as on molecular and cluster structure optimization [61][62][63][64][65].…”

Angle-differential observation of plasmon electrons in the double-differential cross-section spectra of fast-ion-induced electron ejection fromC60

“…For example, the collective oscillations of these delocalized σ and π valence electrons in C 60 fullerene give rise to a Mie-type surface plasmon resonance [3], which is also known as giant dipole plasmon resonance * lokesh@tifr.res.in (GDPR). This GDPR in fullerenes [4][5][6][7][8][9][10][11][12][13][14] is, to some extent, analogous to the well-known nuclear giant dipole resonance [15], plasmon excitation in solids and metallic clusters [16], as well as shape resonances in large atoms (e.g., Xe) [17]. This collective behavior of electrons in solids is known to give rise to dynamic screening and a wake of electron-density fluctuations [18,19].…”