Related Experiment Video
Updated: Jul 16, 2025
13:58
Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
11.8K
Superatom Molecular Orbitals of Endohedral C82
Rahul Suresh1, Artem V Kuklin2, Yoichi Yamada3
1International Research Center of Spectroscopy and Quantum Chemistry - IRC SQC, Siberian Federal University, 79 Svobodny pr., 660041 Krasnoyarsk, Russia.
The Journal of Physical Chemistry. A
|September 21, 2023
Summary
Superatom molecular orbital (SAMO) states in C82 fullerenes and their doped derivatives were investigated. Sc@C82 exhibits more stable SAMO states than Ca@C82, offering insights for organic electronics.
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Superatom molecular orbital (SAMO) states are crucial for understanding fullerene derivatives.
- Applications in molecular switches and organic electronics drive research interest.
- Limited studies exist on SAMO states in larger fullerenes.
Purpose of the Study:
- Investigate SAMO states in C82 and its Ca/Sc doped derivatives.
- Compare SAMO properties of C82 with C60.
- Explore the influence of endohedral doping on SAMO states.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Analysis of SAMO state energies and density of states.
- Comparison of C82, Ca@C82, Sc@C82, and C60 systems.
Main Results:
- C82 exhibits higher SAMO energies than C60 due to molecular symmetry.
- Ca and Sc dopants favor side positions within the C82 cage.
- Sc@C82 shows more stable SAMO states than Ca@C82.
- Monolayer C82 displays near-free electron states with parabolic band dispersion.
Conclusions:
- This study provides key insights into SAMO states in C82 fullerenes.
- Findings are relevant for understanding SAMO states in higher fullerenes.
- Results suggest potential for advanced organic electronic applications.
Related Concept Videos
01:18π Molecular Orbitals of the Allyl Cation and Anion
4.3K
An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each with...
4.3K
03:51Molecular Orbital Theory II
19.3K
Molecular Orbital Energy Diagrams
19.3K
02:35Molecular Orbital Theory I
32.2K
Overview of Molecular Orbital Theory
32.2K
01:24π Molecular Orbitals of 1,3-Butadiene
9.1K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
9.1K
02:44Atomic Orbitals
33.7K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.7K
03:24Hybridization of Atomic Orbitals I
47.2K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.2K