Di-lanthanide encapsulated into large fullerene C100: a DFT survey.

Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations.

Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C82 to be one of the best host-guest pairs to offer a barrier height exceeding 1400 cm-1. The high-symmetry environment preserved inside the cage quenches the QTM effects up to third-excited states leading to very larger barrier heights and this opens up a new possibility of obtaining attractive SM...

Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

Fullerenes and Noble Gases in the Murchison and Allende Meteorites

Introduction: Since the synthesis, isolation and characterization of fullerenes more than a decade ago, there has been considerable interest in ascertaining whether or not this new family of carbon (C) molecules occur naturally on the Earth or in the Cosmos (e.g. circumstellar shells, interstellar medium or ISM etc.) [1,2,3]. For example, it has been suggested that the fullerene molecule, C60, ...

Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...

Electronic, optical, thermodynamic parameter, NMR analysis on fullerene interacting with glycine by DFT methods