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

Exceptions to the Octet Rule02:55

Exceptions to the Octet Rule

38.4K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
38.4K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

69.0K
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...
69.0K
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

87.1K
Overview of VSEPR Theory
87.1K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

53.9K
Effect of Lone Pairs of Electrons on Molecule Geometry
53.9K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.2K
Molecular Orbital Energy Diagrams
28.2K
Valence Bond Theory02:42

Valence Bond Theory

11.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.5K

You might also read

Related Articles

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

Sort by
Same author

Exploring the structural conditions favoring Au anionic behavior on Au doped CeO<sub>2</sub>.

Nanoscale·2026
Same author

Emergent altermagnetism and topological response in Janus MnPSX monolayers.

Scientific reports·2026
Same author

First principles investigation of the ferromagnetism in TM-doped arsenene monolayer (TM = Mn and Fe).

Nanoscale advances·2026
Same author

Electronic and magnetic properties of defective and Fe-doped InS monolayers adjusted by hole doping as a second functionalization step: a first-principles study.

RSC advances·2026
Same author

Developing the half-metallic ferromagnetism in semimetal germanene monolayer: synergistic effects of band gap opening and magnetism engineering.

RSC advances·2025
Same author

Electronic and magnetic properties of Janus monolayer Al<sub>2</sub>SO modified by defects and doping: a first-principles study.

Nanoscale advances·2025

Related Experiment Video

Updated: Mar 15, 2026

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

8.4K

Two-dimensional boron nitride structures functionalization: first principles studies.

R Ponce-Pérez1, Gregorio H Cocoletzi2, Noboru Takeuchi3

  • 1Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, Puebla, México. rponce@ifuap.buap.mx.

Journal of Molecular Modeling
|August 28, 2016
PubMed
Summary
This summary is machine-generated.

Density functional theory calculations show that acetylene chemisorption modifies two-dimensional hexagonal boron nitride (2D hBN) structure and electronic properties. This functionalization, interacting with boron or nitrogen atoms, alters the energy gap and orbital contributions.

Keywords:
AcetyleneChemisorptionDensity functional theoryFunctionalizationHexagonal boron nitride

More Related Videos

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
04:57

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials

Published on: July 18, 2025

1.3K
Negative Additive Manufacturing of Complex Shaped Boron Carbides
06:45

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Published on: September 18, 2018

9.1K

Related Experiment Videos

Last Updated: Mar 15, 2026

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

8.4K
Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
04:57

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials

Published on: July 18, 2025

1.3K
Negative Additive Manufacturing of Complex Shaped Boron Carbides
06:45

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Published on: September 18, 2018

9.1K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Two-dimensional hexagonal boron nitride (2D hBN) is a promising material with unique electronic and structural properties.
  • Functionalization of 2D materials offers a pathway to tailor their characteristics for specific applications.

Purpose of the Study:

  • To investigate the functionalization of 2D hBN with organic molecules, specifically acetylene.
  • To explore the structural and electronic modifications induced by acetylene adsorption on hBN.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhoff (PBE) functionals and van der Waals interactions were used.
  • Calculations considered periodic 2D hBN layers (2x2, 4x4, 6x6) interacting with acetylene, exploring adsorption on boron and nitrogen atoms.

Main Results:

  • Chemisorption of acetylene onto 2D hBN was observed in both boron and nitrogen interaction configurations.
  • The adsorption significantly modified the electronic properties, indicated by changes in the total density of states (DOS) and the presence of an energy gap.
  • Projected DOS analysis revealed key contributions from B-p, N-p, H-s, and C-p orbitals to the valence and conduction bands.

Conclusions:

  • Acetylene functionalization alters the structural and electronic properties of 2D hBN.
  • The study confirms the potential for structural functionalization of 2D hBN using organic molecules like acetylene.