Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper

Steven P. Lewis; Andrew M. Rappe

doi:10.1117/12.221502

25 September 1995 Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper

Steven P. Lewis, Andrew M. Rappe

Proceedings Volume 2547, Laser Techniques for Surface Science II; (1995) https://doi.org/10.1117/12.221502
Event: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, 1995, San Diego, CA, United States

Abstract

Density functional theory calculations are performed to determine the nature of vibrational modes associated with carbon monoxide chemisorbed to the copper (100) surface. The electronic states and charge density are determined using a plane-wave pseudopotential method within the local density approximation. The surface is modeled using a periodic slab geometry, and the force constant matrix is computed from first principles by displacing each atom in turn and determining the resulting forces on it and all other atoms. This matrix is then diagonalized to yield normal-mode polarization vectors and frequencies. The eigenvectors provide information about the strength of coupling between copper atom motions and CO vibrations. The computed vibrational spectrum is used to predict the transient response of the system to nonequilibrium heating, and the results are compared with recent pulse-laser experiments on this system.

Citation Download Citation

Steven P. Lewis and Andrew M. Rappe "Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper", Proc. SPIE 2547, Laser Techniques for Surface Science II, (25 September 1995); https://doi.org/10.1117/12.221502

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available