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Related Experiment Video

Updated: Jul 15, 2026

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

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Published on: April 12, 2019

Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters.

Christine M Isborn¹, Xiaosong Li, John C Tully

¹Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.

The Journal of Chemical Physics

|April 14, 2007

Summary

This study introduces a new computational method to simulate oxygen atom and ion collisions with graphite. The findings reveal energy transfer and electronic changes in graphite, highlighting the impact of oxygen

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Area of Science:

Computational Chemistry
Surface Science
Materials Science

Background:

Understanding atom-surface interactions is crucial for materials science.
Previous models often simplified the complex dynamics of atomic collisions with surfaces.

Purpose of the Study:

To introduce and apply a novel ab initio direct Ehrenfest dynamics method.
To investigate the dynamics of oxygen atom and ion collisions with graphite clusters.
To elucidate energy transfer mechanisms and electronic changes in graphite surfaces.

Main Methods:

Utilized time-dependent density functional theory (TD-DFT).
Simulated collisions of 5 eV oxygen atoms/ions (O(3P), O-(2P), O+(4S)) with graphite clusters at three distinct sites.
Employed ab initio direct Ehrenfest dynamics for simulations.

Main Results:

Observed kinetic energy transfer from atomic oxygen to graphite local vibrations.
Reported electron-nuclear coupling leading to electronic excitation and altered atomic charge in graphite.
Demonstrated varying energy deposition and pi-conjugation damage by different oxygen species, with O+ causing the most significant damage.
Showcased that the initial charge state of oxygen influences the interaction dynamics, contrary to common assumptions.

Conclusions:

The developed method accurately captures complex atom-surface collision dynamics.
Oxygen ion collisions significantly impact graphite's electronic structure and vibrational modes.
The initial charge state of the projectile is a critical factor in atom-surface interactions.