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Title: First-principles study of the infrared spectra of the ice Ih (0001) surface

Abstract

Here, we present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.

Authors:
 [1];  [2];  [2];  [3]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of California, Davis, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1351149
Report Number(s):
LLNL-JRNL-550851
Journal ID: ISSN 1089-5639
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 116; Journal Issue: 37; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Pham, T. Anh, Huang, P., Schwegler, E., and Galli, G. First-principles study of the infrared spectra of the ice Ih (0001) surface. United States: N. p., 2012. Web. doi:10.1021/jp304249k.
Pham, T. Anh, Huang, P., Schwegler, E., & Galli, G. First-principles study of the infrared spectra of the ice Ih (0001) surface. United States. doi:10.1021/jp304249k.
Pham, T. Anh, Huang, P., Schwegler, E., and Galli, G. Wed . "First-principles study of the infrared spectra of the ice Ih (0001) surface". United States. doi:10.1021/jp304249k. https://www.osti.gov/servlets/purl/1351149.
@article{osti_1351149,
title = {First-principles study of the infrared spectra of the ice Ih (0001) surface},
author = {Pham, T. Anh and Huang, P. and Schwegler, E. and Galli, G.},
abstractNote = {Here, we present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.},
doi = {10.1021/jp304249k},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 37,
volume = 116,
place = {United States},
year = {2012},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
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