Title of article :
A new interatomic potential for nanoscale silica
Author/Authors :
Flikkema، نويسنده , , E and Bromley، نويسنده , , S.T، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Pages :
8
From page :
622
To page :
629
Abstract :
A new interatomic potential, tuned to calculate the energies and structures of nanoscale silica, is presented. The potential parameters for Si–O, O–O, and Si–Si interactions were fitted using a training set consisting of a number of (SiO2)n (n⩽5) nanocluster structures calculated using density functional theory (DFT). Testing of the potential was performed using 25 different (SiO2)7 nanoclusters. For nanocluster energies and structures, the new potential out-performs other similar potentials widely used for bulk silica and also performs favourably compared with semi-empirical methods. In addition, using a genetic algorithm with the new potential, two novel (SiO2)7 ground state structures are proposed.
Journal title :
Chemical Physics Letters
Serial Year :
2003
Journal title :
Chemical Physics Letters
Record number :
1783354
Link To Document :
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