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 - http://www.scopus.com/inward/record.url?scp=33748469497&partnerID=8YFLogxK
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 -