Structural, Electronic, and Nonlinear Optical Properties of C₆₆H₄ and C₇₀Cl₆ Encapsulating Li and F Atoms

Abstract

Recently, nonclassical fullerene derivatives C 66 H 4 and C 70 Cl 6 , which both contain two negatively curved moieties of heptagons, have been successfully synthesized. Inspired by these experimental achievements, the structural and electronic properties of C 66

Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries

“…Figure lustrates the distribution of critical points, while Table 1 lists the bond descriptors for BCPs and MBO results. For all six cases, the calculations observe ρBCP > 0, HBCP |VBCP|/GBCP > 2, and MBO > 0.8, and these results indicate the presence of strong cova interactions between carbon atoms [35]. Similarly, significant covalent interactions between C and F atoms.…”

Computational mining of endohedral C70 electrides: tri-metal alkali and alkaline-earth encapsulation

“…This phenomenon is mainly due to the introduction of additional energy levels by M 3 clusters. 51 Interestingly, the HOMO and LUMO levels of the alkali and alkaline earth metals of the same main group gradually decrease. Except for M 3 @C 70 (M = Li, Na, K), the HOMO levels of the β orbitals increase progressively.…”