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

Pham, T. Anh; Huang, P.; Schwegler, E.; Galli, G.

doi:10.1021/jp304249k

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:

Pham, T. Anh ^[1]; Huang, P. ^[2]; Schwegler, E. ^[2]; Galli, G. ^[3]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Davis, CA (United States)

Publication Date:: Wed Aug 22 00:00:00 EDT 2012

Research Org.:: Lawrence Livermore National Laboratory (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.

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                    Pham, T. Anh, Huang, P., Schwegler, E., & Galli, G. First-principles study of the infrared spectra of the ice Ih (0001) surface.  United States.  https://doi.org/10.1021/jp304249k

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                    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.  https://doi.org/10.1021/jp304249k.  https://www.osti.gov/servlets/purl/1351149.

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@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         = {Wed Aug 22 00:00:00 EDT 2012},

  month        = {Wed Aug 22 00:00:00 EDT 2012}

}

Copy to clipboard

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Works referenced in this record:

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Works referencing / citing this record:

Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018

Pham, Tuan Anh
International Journal of Quantum Chemistry, Vol. 119, Issue 1
DOI: 10.1002/qua.25795

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

Abstract

Citation Formats

Antarctic Stratospheric Chemistry of Chlorine Nitrate, Hydrogen Chloride, and Ice: Release of Active Chlorine journal, November 1987

The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement journal, December 1935

Molecular surface structure of ice(0001): dynamical low-energy electron diffraction, total-energy calculations and molecular dynamics simulations journal, June 1997

Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal journal, April 1995

Structure and Phonons of the Ice Surface journal, March 1998

A helium atom scattering study of the structure and phonon dynamics of the ice surface journal, June 2000

Adsorption of fluoroform CHF3 on ice Ih(0001): Structure and vibrations journal, July 1999

The adsorption of xenon on crystalline ice surfaces grown on Pt(111) studied with helium atom scattering journal, January 2003

Surface properties of water ice at 150–191K studied by elastic helium scattering journal, November 2006

Surface Vibrational Spectroscopic Study of Surface Melting of Ice journal, February 2001

Reconstruction of ice crystal surfaces at low temperatures journal, July 1992

Proton order in the ice crystal surface journal, April 2008

On thin ice: surface order and disorder during pre-melting journal, January 2009

Dipolar Correlations and the Dielectric Permittivity of Water journal, June 2007

Generalized Gradient Approximation Made Simple journal, October 1996

Norm-Conserving Pseudopotentials journal, November 1979

Role of dipolar correlations in the infrared spectra of water and ice journal, June 2008

Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes journal, September 2004

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals journal, June 2005

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm journal, September 2003

Electronic Effects in the IR Spectrum of Water under Confinement journal, February 2009

First-Principle Analysis of the IR Stretching Band of Liquid Water journal, April 2010

Large variation of vacancy formation energies in the surface of crystalline ice journal, September 2011

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals journal, March 2011

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals journal, August 2011

Sum frequency generation surface spectra of ice, water, and acid solution investigated by an exciton model journal, November 2007

Infrared spectra of ice surfaces and assignment of surface‐localized modes from simulated spectra of cubic ice journal, June 1995

Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol−(H 2 O) n (∼20 ≤ n ≤ ∼50) journal, February 2011

Solid water clusters in the size range of tens–thousands of H 2 O: a combined computational/spectroscopic outlook journal, July 2004

Infrared Predissociation Spectroscopy of Large Water Clusters: A Unique Probe of Cluster Surfaces journal, June 2004

A theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 molecules journal, January 2005

The Adsorption of Acetone on Thin Films of Amorphous and Crystalline Ice † journal, March 1998

Toward an Understanding of the Surface Chemical Properties of Ice: Differences between the Amorphous and Crystalline Surfaces journal, January 1996

Structure Sensitivity in the Surface Chemistry of Ice: Acetone Adsorption on Amorphous and Crystalline Ice Films journal, July 1994

Chemistry at the Surfaces of Ice and Sulfuric Acid: Toward an Understanding of Adsorption at Molecular Solids journal, May 1998

Infrared Spectra and Structures of Large Water Clusters journal, March 2000

Infrared Spectra of Large H 2 O Clusters: New Understanding of the Elusive Bending Mode of Ice journal, February 2001

Hydrogen Bonding in the Hexagonal Ice Surface journal, June 2011

Surface melting of the (0001) face of TIP4P ice journal, September 1992

Ab initio simulations of liquid electrolytes for energy conversion and storage journal, October 2018

Antarctic Stratospheric Chemistry of Chlorine Nitrate, Hydrogen Chloride, and Ice: Release of Active Chlorine
journal, November 1987

The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
journal, December 1935

Molecular surface structure of ice(0001): dynamical low-energy electron diffraction, total-energy calculations and molecular dynamics simulations
journal, June 1997

Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal
journal, April 1995

Structure and Phonons of the Ice Surface
journal, March 1998

A helium atom scattering study of the structure and phonon dynamics of the ice surface
journal, June 2000

Adsorption of fluoroform CHF3 on ice Ih(0001): Structure and vibrations
journal, July 1999

The adsorption of xenon on crystalline ice surfaces grown on Pt(111) studied with helium atom scattering
journal, January 2003

Surface properties of water ice at 150–191K studied by elastic helium scattering
journal, November 2006

Surface Vibrational Spectroscopic Study of Surface Melting of Ice
journal, February 2001

Reconstruction of ice crystal surfaces at low temperatures
journal, July 1992

Proton order in the ice crystal surface
journal, April 2008

On thin ice: surface order and disorder during pre-melting
journal, January 2009

Dipolar Correlations and the Dielectric Permittivity of Water
journal, June 2007

Generalized Gradient Approximation Made Simple
journal, October 1996

Norm-Conserving Pseudopotentials
journal, November 1979

Role of dipolar correlations in the infrared spectra of water and ice
journal, June 2008

Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes
journal, September 2004

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
journal, June 2005

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm
journal, September 2003

Electronic Effects in the IR Spectrum of Water under Confinement
journal, February 2009

First-Principle Analysis of the IR Stretching Band of Liquid Water
journal, April 2010

Large variation of vacancy formation energies in the surface of crystalline ice
journal, September 2011

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

Sum frequency generation surface spectra of ice, water, and acid solution investigated by an exciton model
journal, November 2007

Infrared spectra of ice surfaces and assignment of surface‐localized modes from simulated spectra of cubic ice
journal, June 1995

Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol−(H ₂ O) _n (∼20 ≤ n ≤ ∼50)
journal, February 2011

Solid water clusters in the size range of tens–thousands of H ₂ O: a combined computational/spectroscopic outlook
journal, July 2004

Infrared Predissociation Spectroscopy of Large Water Clusters: A Unique Probe of Cluster Surfaces
journal, June 2004

A theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 molecules
journal, January 2005

The Adsorption of Acetone on Thin Films of Amorphous and Crystalline Ice ^†
journal, March 1998

Toward an Understanding of the Surface Chemical Properties of Ice: Differences between the Amorphous and Crystalline Surfaces
journal, January 1996

Structure Sensitivity in the Surface Chemistry of Ice: Acetone Adsorption on Amorphous and Crystalline Ice Films
journal, July 1994

Chemistry at the Surfaces of Ice and Sulfuric Acid: Toward an Understanding of Adsorption at Molecular Solids
journal, May 1998

Infrared Spectra and Structures of Large Water Clusters
journal, March 2000

Infrared Spectra of Large H ₂ O Clusters: New Understanding of the Elusive Bending Mode of Ice
journal, February 2001

Hydrogen Bonding in the Hexagonal Ice Surface
journal, June 2011

Surface melting of the (0001) face of TIP4P ice
journal, September 1992

Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018