Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystalsCitation formats

Standard

Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals. / Rohl, A. L.; Gay, D. H.; Davey, R. J.; Catlow, C. R A.

In: Journal of the American Chemical Society, Vol. 118, No. 3, 1996, p. 642-648.

Research output: Contribution to journalArticle

Harvard

Rohl, AL, Gay, DH, Davey, RJ & Catlow, CRA 1996, 'Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals', Journal of the American Chemical Society, vol. 118, no. 3, pp. 642-648.

APA

Rohl, A. L., Gay, D. H., Davey, R. J., & Catlow, C. R. A. (1996). Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals. Journal of the American Chemical Society, 118(3), 642-648.

Vancouver

Author

Rohl, A. L. ; Gay, D. H. ; Davey, R. J. ; Catlow, C. R A. / Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals. In: Journal of the American Chemical Society. 1996 ; Vol. 118, No. 3. pp. 642-648.

Bibtex

@article{b0108f4648944bdca2dff8987ca9ddc2,
title = "Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals",
abstract = "Molecular modeling techniques are used to investigate the interaction of alkyldiphosphonate molecular anions with the surfaces of barium sulfate. We show that the most stable sites are on the (100) and (011) surfaces with the [PO3]2- groups of the diphosphonates replacing surface sulfate ions. These results are compared with experimental observations; and analysis of the calculated energies demonstrates that the overall binding energy represents a subtle balance between the internal energy of the diphosphonate and the binding energy of the distorted diphosphonate in the site.",
author = "Rohl, {A. L.} and Gay, {D. H.} and Davey, {R. J.} and Catlow, {C. R A}",
year = "1996",
language = "English",
volume = "118",
pages = "642--648",
journal = "American Chemical Society. Journal",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals

AU - Rohl, A. L.

AU - Gay, D. H.

AU - Davey, R. J.

AU - Catlow, C. R A

PY - 1996

Y1 - 1996

N2 - Molecular modeling techniques are used to investigate the interaction of alkyldiphosphonate molecular anions with the surfaces of barium sulfate. We show that the most stable sites are on the (100) and (011) surfaces with the [PO3]2- groups of the diphosphonates replacing surface sulfate ions. These results are compared with experimental observations; and analysis of the calculated energies demonstrates that the overall binding energy represents a subtle balance between the internal energy of the diphosphonate and the binding energy of the distorted diphosphonate in the site.

AB - Molecular modeling techniques are used to investigate the interaction of alkyldiphosphonate molecular anions with the surfaces of barium sulfate. We show that the most stable sites are on the (100) and (011) surfaces with the [PO3]2- groups of the diphosphonates replacing surface sulfate ions. These results are compared with experimental observations; and analysis of the calculated energies demonstrates that the overall binding energy represents a subtle balance between the internal energy of the diphosphonate and the binding energy of the distorted diphosphonate in the site.

M3 - Article

VL - 118

SP - 642

EP - 648

JO - American Chemical Society. Journal

JF - American Chemical Society. Journal

SN - 0002-7863

IS - 3

ER -