AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
|
|||||||
The STUDIA UNIVERSITATIS BABEŞ-BOLYAI issue article summary The summary of the selected article appears at the bottom of the page. In order to get back to the contents of the issue this article belongs to you have to access the link from the title. In order to see all the articles of the archive which have as author/co-author one of the authors mentioned below, you have to access the link from the author's name. |
|||||||
STUDIA PHYSICA - Issue no. 1 / 2013 | |||||||
Article: |
STRUCTURAL INVESTIGATION OF n-B2O3 MOLECULES (n=2-5) BY DFT CALCULATIONS. Authors: . |
||||||
Abstract: The borate B2O3 glass system contains n-rings with n boron and n oxygen atoms. The structure of n-B2O3 molecules with n=2-5 with inequivalent topologies was constructed in a systematic way. The stability of molecules was studied by Density Functional Theory. We obtained 15 stable molecules and investigated their B-B distances. Four unstable molecules were studied and was shown that they do not retain their topological structure after minimization of energy. Keywords: glass, quantum-chemical simulation, regular graph |
|||||||