The structural properties of the xTeO2*(1-x)B2O3 glasses (x=0.6; 0.7) were investigated by FT-IR spectroscopy. From the analysis of the FTIR spectra it is reasonable to assume that by increasing of boron ions content, the tetrahedral [BO4] units are gradually replaced by trigonal [BO3] units. The increase in the number of non-bridging oxygen atoms would decrease the connectivity of the glass network and will yield the depolymerization of the borate chains. The molecular structure and vibrational frequencies of the proposed structural models have been studied by exploring of the density functional theory (DFT) calculations. The FTIR spectra of the xTeO2*(1-x)B2O3 vitreous systems were compared with the calculated spectrum. This procedure allowed us to assign most of the observed IR bands.Response to Reviewers: Journal of Molecular Modeling Title: Experimental and theoretical studies of the structure of tellurate-borate glasses network Authors: S. Rada, E. Culea, M. Neumann Dear Sir, Thank you for the comments made by you and the referees on our manuscript. Taking into account these observations we operated the following modifications:Reviewers'comments:Reviewer #1: Authors have studied the structural properties of xTeO2*(1-x)B2O3 (x=0.6; 0.7) glassy network at the both experimental and theoretical methods. On the experimental parts authors have used FTIR technique to record the vibrational frequencies and the B3PW91/3-21G level of theoretical calculation to interpret the experimental vibrational modes. Although, the choice of the basis set is poor, but for the size of the considered system in the investigation the basis set can be acceptable. In fact, the theoretical calculation has predicted the IR spectrum which is in good agreement with experimental results. This work clearly shows that, whenever possible, the application of both the experimental and theoretical methods is best route to interpret complex structures. This is well written manuscript and can be accepted for publication in JMM.
AuthorsWe are grateful to the referent for the extremely useful comments.Reviewer #2: 1. The manuscript entitled "A theoretical model for binary 0.6TeO2.0.4B2O3 glassy network" by S.Rada, E. Culea, M. Neumann is a combined experimental and theoretical study of the binary compound of glass. The title of this paper seems to be not very appropriate since the study involves both experiment and theory. Authors 1. We agree the suggestion of the Reviewer and in this view we changed the title of this paper by "Experimental and theoretical studies of the structure of tellurate-borate glasses network".Reviewer #2:2. Although two compounds have been characterized using FT-IR, only one compound was investigated theoretically. What happened to the other compound 0.7TeO2.0.3B2O3? Authors 2. We added our results on the 0.7TeO2.0.3B2O3 glassy network. Reviewer #2:3. Figure 3 shows complimentarily between experiment and theory. However, I suggest authors to provide the characteristic experimental IR frequencies that are useful to ...