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Evaluation of bonding, electron affinity, and optical properties of m@c-28 (m= zr, hf, th, and u): role of d- and f-orbitals in endohedral fullerenes from relativistic dft calculations
(2017)
The experimentally characterized endohedral metallic fullerenes involving the small C-28 cage, has shown to be able to encapsulate zirconium, hafnium, and uranium atoms, among other elements. Here, we explore the formation ...
On the formation of smaller p-block endohedral fullerenes: bonding analysis in the e@c 20 (e5si, ge, sn, pb) series from relativistic dft calculations
(2017)
Experimentally characterized endohedral metallofullerenes are of current interest in expanding the range of viable fullerenic structures and their applications. Smaller metallofullerenes, such as M@C-28, show that several ...
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 ...
Photoelectrochemical properties of poly(terthiophene) films modified with a fullerene derivative
(Elsevier Science SaLausanneSuíça, 2006)
Formation of spherical aromatic endohedral metallic fullerenes. Evaluation of magnetic properties of m@c 28 (m = ti, zr, and hf) from dft calculations
(2017)
The small C-28 cage has been shown experimentally to encapsulate titanium, zirconium, and hafnium (M), among other elements, Here, we explore computationally its magnetic response properties accounting for both global and ...