On the chlorine role in the structure of GLSC glasses

Maricarmen Grisolía; Luis Rincón; Rafael Almeida

doi:10.1016/j.theochem.2006.03.047

On the chlorine role in the structure of GLSC glasses

Maricarmen Grisolía
, Luis Rincón
, Rafael Almeida^*

^*Corresponding author for this work

Universidad de los Andes Mérida

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. It has been recently proposed, by means of XAS experiments, that the hypothesis involving a significant Cl to S substitution has to be discarded. In this work we perform a geometrical study on Ga(SCH₃)₄ and Ga(SCH₃)₃Cl, and their possible dimers, trying in this manner to obtain some insight regarding the gallium-network present in the GLSC glasses. Our results suggest that the XAS results may not be as conclusive as it was initially thought, and that those experimental studies should be complemented by other techniques. In particular, vibrational spectroscopy is proposed for that purpose.

Original language	English
Pages (from-to)	143-149
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	769
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.03.047
State	Published - 14 Sep 2006
Externally published	Yes

Keywords

DFT
GLS
GLSC
Vibrational spectroscopy
XAS

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10.1016/j.theochem.2006.03.047

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title = "On the chlorine role in the structure of GLSC glasses",

abstract = "Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. It has been recently proposed, by means of XAS experiments, that the hypothesis involving a significant Cl to S substitution has to be discarded. In this work we perform a geometrical study on Ga(SCH3)4 and Ga(SCH3)3Cl, and their possible dimers, trying in this manner to obtain some insight regarding the gallium-network present in the GLSC glasses. Our results suggest that the XAS results may not be as conclusive as it was initially thought, and that those experimental studies should be complemented by other techniques. In particular, vibrational spectroscopy is proposed for that purpose.",

keywords = "DFT, GLS, GLSC, Vibrational spectroscopy, XAS",

author = "Maricarmen Grisol{\'i}a and Luis Rinc{\'o}n and Rafael Almeida",

note = "Funding Information: We gratefully thank the financial support from the Consejo de Desarrollo Cient{\'i}fico Human{\'i}stico y Tecnol{\'o}gico of La Universidad de Los Andes (CDCHT-ULA) through grant number C-1122-02-08-B.",

year = "2006",

month = sep,

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doi = "10.1016/j.theochem.2006.03.047",

language = "Ingl{\'e}s",

volume = "769",

pages = "143--149",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

number = "1-3",

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TY - JOUR

T1 - On the chlorine role in the structure of GLSC glasses

AU - Grisolía, Maricarmen

AU - Rincón, Luis

AU - Almeida, Rafael

N1 - Funding Information: We gratefully thank the financial support from the Consejo de Desarrollo Científico Humanístico y Tecnológico of La Universidad de Los Andes (CDCHT-ULA) through grant number C-1122-02-08-B.

PY - 2006/9/14

Y1 - 2006/9/14

N2 - Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. It has been recently proposed, by means of XAS experiments, that the hypothesis involving a significant Cl to S substitution has to be discarded. In this work we perform a geometrical study on Ga(SCH3)4 and Ga(SCH3)3Cl, and their possible dimers, trying in this manner to obtain some insight regarding the gallium-network present in the GLSC glasses. Our results suggest that the XAS results may not be as conclusive as it was initially thought, and that those experimental studies should be complemented by other techniques. In particular, vibrational spectroscopy is proposed for that purpose.

AB - Lately the structural role played by chlorine in GLSC glasses has arisen a great deal of interest. It has been recently proposed, by means of XAS experiments, that the hypothesis involving a significant Cl to S substitution has to be discarded. In this work we perform a geometrical study on Ga(SCH3)4 and Ga(SCH3)3Cl, and their possible dimers, trying in this manner to obtain some insight regarding the gallium-network present in the GLSC glasses. Our results suggest that the XAS results may not be as conclusive as it was initially thought, and that those experimental studies should be complemented by other techniques. In particular, vibrational spectroscopy is proposed for that purpose.

KW - DFT

KW - GLS

KW - GLSC

KW - Vibrational spectroscopy

KW - XAS

UR - https://www.scopus.com/pages/publications/33748469497

U2 - 10.1016/j.theochem.2006.03.047

DO - 10.1016/j.theochem.2006.03.047

M3 - Artículo

AN - SCOPUS:33748469497

SN - 0166-1280

VL - 769

SP - 143

EP - 149

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

On the chlorine role in the structure of GLSC glasses

Abstract

Keywords

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