Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
Electron Orbital Model01:18

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Correlated Cs-Octahedra Motion Governs Structural Stability and Nonradiative Charge Recombination in CsPbBr<sub>3</sub> Perovskites.

The journal of physical chemistry letters·2026
Same author

Synergistic Coupling between Nanoconfinement and Grain Boundary Improves Electrocatalytic CO<sub>2</sub> Reduction to <i>n</i>-Propanol.

ACS nano·2026
Same author

Defect-Dependent Nonradiative Carrier Recombination in Cesium Lead Halide Perovskite Quantum Dots: A Time-Domain Ab Initio Study.

The journal of physical chemistry letters·2026
Same author

Alkyne Dihydroboration via <i>In Situ</i>-Formed Nickel Cluster Catalysis: Reordering Group Addition by Multinuclear Nature.

Journal of the American Chemical Society·2025
Same author

Constructing Atomic-Level Defect as the Catalytic Site by Removing a Single Metal Atom from the Nanoclusters.

ACS nano·2025
Same author

Habitat Analysis in Tumor Imaging: Advancing Precision Medicine Through Radiomic Subregion Segmentation.

Cancer management and research·2025

Related Experiment Video

Updated: Jun 17, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

[Mg3@C20]+: an s-orbital electron spin system protected in a carbon ring framework.

Qi Liang Lu1, Hai Tao Hu1, Qi Quan Luo2,3

  • 1School of Physics, Anhui University, Hefei 230601, Anhui, P. R. China. qllufd@vip.sina.com.

Physical Chemistry Chemical Physics : PCCP
|June 16, 2026
PubMed
Summary

This study explores a [Mg3@C20]+ cluster for molecular qubits. High s-orbital character on the Mg3 cluster effectively shields the electron spin, showing promise for robust qubit design.

More Related Videos

Electron Spin Resonance Micro-imaging of Live Species for Oxygen Mapping
09:40

Electron Spin Resonance Micro-imaging of Live Species for Oxygen Mapping

Published on: August 26, 2010

Synthesis and Characterization of Functionalized Metal-organic Frameworks
11:27

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Related Experiment Videos

Last Updated: Jun 17, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

Electron Spin Resonance Micro-imaging of Live Species for Oxygen Mapping
09:40

Electron Spin Resonance Micro-imaging of Live Species for Oxygen Mapping

Published on: August 26, 2010

Synthesis and Characterization of Functionalized Metal-organic Frameworks
11:27

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Area of Science:

  • Quantum computing materials
  • Molecular magnetism
  • Computational chemistry

Background:

  • Designing molecular qubits requires suppressing unwanted spin couplings.
  • Electron spin-based qubits are promising for quantum information processing.
  • Rigid ligands and high s-orbital character are key design principles.

Purpose of the Study:

  • Investigate the electronic structure and magnetic properties of [Mg3@C20]+.
  • Evaluate the potential of this system for electron spin-based molecular qubits.
  • Determine the nature of the unpaired electron's spin density.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Complete Active Space Self-Consistent Field (CASSCF) method.
  • Analysis of electronic structure and magnetic properties.

Main Results:

  • The unpaired electron is localized on the Mg3 cluster with 67% s-orbital character.
  • Mg-Mg bonds show significant covalent character.
  • Nearly isotropic g-factors and hyperfine coupling parameters were observed.

Conclusions:

  • The [Mg3@C20]+ cluster exhibits an s-orbital electron spin system.
  • The carbon ring effectively protects the spin state.
  • This system serves as a promising model for electron spin-based two-level states in molecular qubits.