Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C60) and Single-Walled Carbon Nanotubes
The successive discoveries of fullerenes1 and carbon nanotubes2 (CNTs) around 1990
triggered a hot wave of scientific research to explore the properties and applications of these …
triggered a hot wave of scientific research to explore the properties and applications of these …
Transition metal and nitrogen doped carbon nanostructures
SR Stoyanov, AV Titov, P Král - Coordination Chemistry Reviews, 2009 - Elsevier
We review our theoretical first-principle studies of carbon nanostructures based on
graphene sheets, carbon nanotubes, nanocones and fullerenes that are substitutionally …
graphene sheets, carbon nanotubes, nanocones and fullerenes that are substitutionally …
Reverse-degree-based topological indices of fullerene cage networks
Totally made of carbon atoms, fullerene is a spherical molecule with a three-dimensional
pattern like a soccer ball. The most prevalent kind of fullerene is C60, which has 60 carbon …
pattern like a soccer ball. The most prevalent kind of fullerene is C60, which has 60 carbon …
Distinguishing artificial and essential symmetry breaking in a single determinant: Approach and application to the C 60, C 36, and C 20 fullerenes
We present a thorough analysis of symmetry breaking observed in Hartree–Fock (HF)
solutions of the C60, C36, and C20 fullerenes in order to characterize the nature of electron …
solutions of the C60, C36, and C20 fullerenes in order to characterize the nature of electron …
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model …
We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) can be reliably performed with a single-determinant trial wave function with …
(ph-AFQMC) can be reliably performed with a single-determinant trial wave function with …
A study of the electron structure of endohedrally confined atoms using a model potential
EM Nascimento, FV Prudente… - Journal of Physics B …, 2010 - iopscience.iop.org
A novel model potential for modelling the environment of atoms and molecules inside
fullerenes is proposed. The model takes into consideration that the electrons of the guest …
fullerenes is proposed. The model takes into consideration that the electrons of the guest …
Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues
The smaller fullerenes, C 20, C 24, C 28, C 32, C 36, C 40 and C 50, their hydrogenation
products and selected B-, N-and P-doped analogues have been investigated systematically …
products and selected B-, N-and P-doped analogues have been investigated systematically …
Topological study on degree based molecular descriptors of fullerene cages
Fullerenes are an allotrope of carbon that create polyhedral cages. Their bond structures
match the sole pentagon and hexagonal-faced planar cubic graphs. Several chemical …
match the sole pentagon and hexagonal-faced planar cubic graphs. Several chemical …
The 2(N+1)2 rule for spherical aromaticity: further validation
Maximum spherical aromaticity occurs in icosahedral fullerenes when the valence π-shells
are completely filled with 2 (N+ 1) 2 electrons. Ab initio calculations of nucleus-independent …
are completely filled with 2 (N+ 1) 2 electrons. Ab initio calculations of nucleus-independent …
On the Structure and Relative Stability of C50 Fullerenes
X Zhao - The Journal of Physical Chemistry B, 2005 - ACS Publications
The complete set of 271 classical fullerene isomers of C50 has been studied by full
geometry optimizations at the SAM1, PM3, AM1, and MNDO quantum-chemical levels, and …
geometry optimizations at the SAM1, PM3, AM1, and MNDO quantum-chemical levels, and …