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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.1K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
30.1K
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

729
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
729
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

19.7K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
19.7K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

47.6K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
47.6K
Intermolecular Forces03:13

Intermolecular Forces

68.3K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
68.3K
Network Covalent Solids02:18

Network Covalent Solids

15.9K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
15.9K

You might also read

Related Articles

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

Sort by
Same author

Temperature-dependence of the chirality-induced spin selectivity effect-Experiments and theory.

The Journal of chemical physics·2023
Same author

Spinterface Origin for the Chirality-Induced Spin-Selectivity Effect.

Journal of the American Chemical Society·2021
Same author

Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion.

The Journal of chemical physics·2021
Same author

Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping.

The Journal of chemical physics·2019
Same author

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential.

The Journal of chemical physics·2018
Same author

Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).

The Journal of chemical physics·2017
Same journal

Metastable excited states of iodide-alkyl halide cluster anions: Insights from photodetachment spectroscopy and non-Hermitian quantum chemistry.

The Journal of chemical physics·2026
Same journal

Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling.

The Journal of chemical physics·2026
Same journal

Seniority eigenstate configuration interaction.

The Journal of chemical physics·2026
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Dec 26, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.3K

The water/ceria(111) interface: Computational overview and new structures.

Andreas Röckert1, Jolla Kullgren1, Peter Broqvist1

  • 1Department of Chemistry - Ångström Laboratory, Uppsala University, Box-538, Uppsala SE-75121, Sweden.

The Journal of Chemical Physics
|March 16, 2020
PubMed
Summary
This summary is machine-generated.

Researchers optimized water thin films on cerium oxide (CeO2) surfaces using density functional theory. A novel 1.0 monolayer structure was identified, featuring a unique 1D hydrogen-bond network, differing from prior expectations and literature findings.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.2K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.6K

Related Experiment Videos

Last Updated: Dec 26, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.3K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.2K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.6K

Area of Science:

  • Surface Science
  • Computational Materials Science
  • Physical Chemistry

Background:

  • Understanding water adsorption on metal oxide surfaces is crucial for catalysis and environmental applications.
  • The cerium oxide (CeO2) (111) surface is a key material, but its interaction with water at monolayer coverages requires further elucidation.
  • Previous studies have not fully characterized the structural and energetic properties of water films on this surface.

Purpose of the Study:

  • To optimize and analyze thin film water structures on the CeO2(111) surface.
  • To investigate water coverages ranging from 0.5 to 2.0 monolayers (ML).
  • To present a novel, low-energy water structure and its associated hydrogen-bonding network.

Main Methods:

  • Utilized density functional theory (DFT) with the optPBE-vdW functional for accurate electronic structure calculations.
  • Optimized various thin film water structures on the CeO2(111) surface.
  • Compared calculated adsorption energies with experimental temperature-programmed desorption (TPD) data.

Main Results:

  • A new, lowest-energy 1.0 ML water structure was identified, featuring a unique one-dimensional hydrogen-bond network.
  • This observed structure contradicts previous literature findings and theoretical expectations based on ceria's bulk properties.
  • Calculated adsorption energies for monolayer and multilayer water structures show good agreement with experimental TPD results.

Conclusions:

  • The study reveals a novel structural motif for water on CeO2(111) at monolayer coverage.
  • The findings provide critical insights into the stability and hydrogen-bonding characteristics of water films on ceria.
  • The results contribute to a deeper understanding of surface hydration relevant to ceria-based applications.