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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

49.5K
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...
49.5K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

44.4K
Effect of Lone Pairs of Electrons on Molecule Geometry
44.4K
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

71.3K
Overview of VSEPR Theory
71.3K
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

10.2K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
10.2K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

10.0K
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...
10.0K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

34.1K
sp3d and sp3d 2 Hybridization
34.1K

You might also read

Related Articles

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

Sort by
Same author

Self-Powered, Broadband, and Polarization-Sensitive Photodetector Based on the ReSe<sub>2</sub>/Ta<sub>2</sub>NiSe<sub>5</sub> van der Waals Heterojunction.

ACS applied materials & interfaces·2026
Same author

Spectral Narrowing of Ag-In-Ga-S Nanocrystals Enabled by Component Engineering.

ACS nano·2026
Same author

Interface-Dipole-Driven Type-II Band Offset Engineering in Perovskite Heterostructures.

Nano letters·2025
Same author

DFT coupled with NEGF study of N-type MOSFET based on 2D Bi<sub>2</sub>C<sub>3</sub>semiconductor.

Nanotechnology·2025
Same author

Bias-controlled multistate spintronics with giant TMR and polarity switch via localized spin states in 2D half-metals.

Science advances·2025
Same author

Machine Learning-Enhanced Design of 2D TM<sub>3</sub>(HXBHYB)@MOF-Based Single-Atom Catalysts for Efficient Oxygen Electrocatalysis.

The journal of physical chemistry letters·2025

Related Experiment Video

Updated: Sep 23, 2025

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

7.8K

Structural and electronic properties of KY(BH4)4: DFT+U study.

Chuan Liu1, Ting Zhang1, Xiangju Ye1

  • 1College of Chemistry and Materials Engineering, Anhui Science and Technology University Fengyang Anhui Province 233100 China liuxc@ahstu.edu.cn.

RSC Advances
|May 13, 2022
PubMed
Summary

This study investigates KY(BH4)4 using DFT+U theory, finding PW91+U suitable for accurate structural and electronic properties. This research aids in understanding mixed-cation borohydrides for improved applications.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K
Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

17.6K

Related Experiment Videos

Last Updated: Sep 23, 2025

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

7.8K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K
Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

17.6K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Chemistry

Background:

  • Mixed-cation borohydrides are crucial for energy applications.
  • Standard Density Functional Theory (DFT) methods inaccurately predict electronic structures and band gaps.
  • Accurate theoretical models are needed for mixed-cation borohydrides.

Purpose of the Study:

  • To systematically investigate the structural and electronic properties of KY(BH4)4.
  • To evaluate the performance of DFT+U methods for this material.
  • To determine the most suitable DFT+U approach for KY(BH4)4.

Main Methods:

  • First-principles calculations using Density Functional Theory with the Hubbard U correction (DFT+U).
  • Comparison of LDA+U, PBE+U, and PW91+U methods.
  • Analysis of lattice volume, total energy, and electronic structure.

Main Results:

  • LDA+U significantly underestimated the lattice volume.
  • PBE+U and PW91+U methods showed good agreement with experimental data at specific U values.
  • PW91+U with U=4 yielded lower total energy, suggesting its suitability.

Conclusions:

  • The PW91+U method is recommended for accurate studies of KY(BH4)4 structural and electronic properties.
  • Electrostatic interactions dominate between K+ and BH4-, with weak covalent bonding between Y3+ and BH4-.
  • This work provides a reliable theoretical foundation for mixed-cation borohydride research.