Buscar
Mostrando ítems 1-10 de 32
Aromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs
(John Wiley and Sons Inc., 2019)
The shielding cone in spherical aromatic structures: Insights from models for spherical 2(N + 1)2 aromatic fullerenes
(Royal Society of Chemistry, 2017)
On the bulk modulus and natural frequency of fullerene and nanotube carbon structures obtained with a beam based method
(Elsevier, 2018-03)
In this work, the natural frequency of vibration and Bulk modulus under hydrostatic pressure conditions of carbon nanotubes and fullerenes are investigated. For this purpose, three-dimensional finite element modelling is ...
The shielding cone in spherical aromatic structures: insights from models for spherical 2(n + 1) 2 aromatic fullerenes
(2017)
A direct correlation between p-and spherical aromaticity of the aromatic structures was established by showing that they shared a characteristic shielding cone, resulting from a specific orientation of the applied field. ...
Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations
(Elsevier Ltd, 2021-01-30)
A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo‐meta‐phenylene derivatives ...
Endohedrally confined hydrogen atom with a moving nucleus
(IOP Publishing, 2016-11-16)
We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion refers to the center of spherical cavities ...
Nature of C-60 and C-70 fullerene encapsulation in a porphyrin- and metalloporphyrin-based cage: Insights from dispersion-corrected density functional theory calculations
(Facultad de Ingeniería y Tecnología, 2020)
The search for efficient synthetic hosts able to encapsulate fullerenes has attracted attention with regard to the purification and formation of ordered supramolecular architectures. This study of a porphyrin-based cage ...