Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

Research output: Contribution to journalJournal articlepeer-review

Standard

Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface? / Andersson, Martin Peter; Hem, Caroline Piper; Schultz, Logan Nicholas; Nielsen, Jonas Willum; Pedersen, Christian Schack; Sand, Karina Krarup; Okhrimenko, Denis; Johnsson, Anna Margit Susanne; Stipp, Susan Louise Svane.

In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 118, No. 45, 2014, p. 10720-10729.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Andersson, MP, Hem, CP, Schultz, LN, Nielsen, JW, Pedersen, CS, Sand, KK, Okhrimenko, D, Johnsson, AMS & Stipp, SLS 2014, 'Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 118, no. 45, pp. 10720-10729. https://doi.org/10.1021/jp5053858

APA

Andersson, M. P., Hem, C. P., Schultz, L. N., Nielsen, J. W., Pedersen, C. S., Sand, K. K., Okhrimenko, D., Johnsson, A. M. S., & Stipp, S. L. S. (2014). Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface? Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 118(45), 10720-10729. https://doi.org/10.1021/jp5053858

Vancouver

Andersson MP, Hem CP, Schultz LN, Nielsen JW, Pedersen CS, Sand KK et al. Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface? Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2014;118(45):10720-10729. https://doi.org/10.1021/jp5053858

Author

Andersson, Martin Peter ; Hem, Caroline Piper ; Schultz, Logan Nicholas ; Nielsen, Jonas Willum ; Pedersen, Christian Schack ; Sand, Karina Krarup ; Okhrimenko, Denis ; Johnsson, Anna Margit Susanne ; Stipp, Susan Louise Svane. / Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?. In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2014 ; Vol. 118, No. 45. pp. 10720-10729.

Bibtex

@article{078b6c96a5494c3d8e1381252244b4c9,
title = "Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?",
abstract = "We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory for bulk calcite and several calcite surface systems allows for assignment of the infrared bands. The two peaks that make up the asymmetric carbonate stretch band come from the bulk (narrow Lorenzian) and from a combination of two effects (broad Gaussian): the surface or near surface of calcite and line broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also allowed us to quantify the amount of polysaccharides associated with the coccoliths. The amount of polysaccharides left in chalk, demonstrated to be present in other work, is below the IR detection limit, which is 0.5% by mass.",
author = "Andersson, {Martin Peter} and Hem, {Caroline Piper} and Schultz, {Logan Nicholas} and Nielsen, {Jonas Willum} and Pedersen, {Christian Schack} and Sand, {Karina Krarup} and Denis Okhrimenko and Johnsson, {Anna Margit Susanne} and Stipp, {Susan Louise Svane}",
year = "2014",
doi = "10.1021/jp5053858",
language = "English",
volume = "118",
pages = "10720--10729",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "45",

}

RIS

TY - JOUR

T1 - Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

AU - Andersson, Martin Peter

AU - Hem, Caroline Piper

AU - Schultz, Logan Nicholas

AU - Nielsen, Jonas Willum

AU - Pedersen, Christian Schack

AU - Sand, Karina Krarup

AU - Okhrimenko, Denis

AU - Johnsson, Anna Margit Susanne

AU - Stipp, Susan Louise Svane

PY - 2014

Y1 - 2014

N2 - We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory for bulk calcite and several calcite surface systems allows for assignment of the infrared bands. The two peaks that make up the asymmetric carbonate stretch band come from the bulk (narrow Lorenzian) and from a combination of two effects (broad Gaussian): the surface or near surface of calcite and line broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also allowed us to quantify the amount of polysaccharides associated with the coccoliths. The amount of polysaccharides left in chalk, demonstrated to be present in other work, is below the IR detection limit, which is 0.5% by mass.

AB - We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory for bulk calcite and several calcite surface systems allows for assignment of the infrared bands. The two peaks that make up the asymmetric carbonate stretch band come from the bulk (narrow Lorenzian) and from a combination of two effects (broad Gaussian): the surface or near surface of calcite and line broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also allowed us to quantify the amount of polysaccharides associated with the coccoliths. The amount of polysaccharides left in chalk, demonstrated to be present in other work, is below the IR detection limit, which is 0.5% by mass.

U2 - 10.1021/jp5053858

DO - 10.1021/jp5053858

M3 - Journal article

C2 - 25318063

VL - 118

SP - 10720

EP - 10729

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 45

ER -

ID: 128611291