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

You might also read

Related Articles

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

Sort by
Same author

A staging Monte Carlo algorithm for sampling off-diagonal density matrix elements via open-chain path integrals.

The Journal of chemical physics·2026
Same author

MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.

Journal of chemical information and modeling·2026
Same author

Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.

Journal of chemical theory and computation·2025
Same author

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes.

The Journal of chemical physics·2025
Same author

3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.

Communications chemistry·2025
Same author

Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space Sampling.

Journal of chemical theory and computation·2025

Related Experiment Video

Updated: Jul 11, 2026

Monolayer Contact Doping of Silicon Surfaces and Nanowires Using Organophosphorus Compounds
09:45

Monolayer Contact Doping of Silicon Surfaces and Nanowires Using Organophosphorus Compounds

Published on: December 2, 2013

Role of surface dimer dynamics in creating ordered organic-semiconductor interfaces.

Robin L Hayes1, Mark E Tuckerman

  • 1Department of Chemistry, and Courant Institute of Mathematical Sciences, New York University, New York, New York 10003, USA.

Journal of the American Chemical Society
|September 21, 2007
PubMed
Summary

This study reveals how 1,3-cyclohexadiene (CHD) molecules chemically bond to silicon surfaces. Carbocation-mediated reactions and surface dimer flipping influence adduct formation and product distribution.

More Related Videos

Soft Lithographic Functionalization and Patterning Oxide-free Silicon and Germanium
12:38

Soft Lithographic Functionalization and Patterning Oxide-free Silicon and Germanium

Published on: December 16, 2011

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
06:26

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

Published on: May 15, 2017

Related Experiment Videos

Last Updated: Jul 11, 2026

Monolayer Contact Doping of Silicon Surfaces and Nanowires Using Organophosphorus Compounds
09:45

Monolayer Contact Doping of Silicon Surfaces and Nanowires Using Organophosphorus Compounds

Published on: December 2, 2013

Soft Lithographic Functionalization and Patterning Oxide-free Silicon and Germanium
12:38

Soft Lithographic Functionalization and Patterning Oxide-free Silicon and Germanium

Published on: December 16, 2011

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
06:26

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

Published on: May 15, 2017

Area of Science:

  • Surface Science
  • Chemical Physics
  • Materials Chemistry

Background:

  • Controlling molecular attachment to semiconductor surfaces is key for creating patterned materials.
  • Understanding reaction mechanisms is crucial for designing surface functionalization strategies.

Purpose of the Study:

  • To elucidate the chemical reaction mechanisms of 1,3-cyclohexadiene (CHD) interacting with the Si(100)-2x1 surface.
  • To investigate the role of surface dynamics, such as dimer flipping, in adduct formation.

Main Methods:

  • Utilized room-temperature ab initio molecular dynamics simulations.
  • Simulated the reaction of one and two 1,3-cyclohexadiene (CHD) molecules with the Si(100)-2x1 surface.

Main Results:

  • Adduct formation proceeds via a carbocation-mediated two-step mechanism.
  • Surface dimer flipping significantly impacts CHD bond formation, either promoting or hindering it.
  • Intermediate species can persist for over 4 ps, enabling secondary bond formation.
  • The presence of an additional reactive site explains discrepancies in product distribution.

Conclusions:

  • The study provides detailed insights into the reaction pathway of CHD on Si(100).
  • Surface dynamics play a critical role in determining the outcome of molecular adsorption.
  • Findings contribute to strategies for precise surface patterning and functionalization.