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    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

 
         
     
         
         
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