TY - JOUR
T1 - A new interatomic potential for nanoscale silica
AU - Flikkema, Edwin
AU - Bromley, Stefan T.
N1 - Flikkema, Edwin; Bromley, S.T., (2003) 'A new interatomic potential for nanoscale silica', Chemical Physics Letters 378(5-6) pp.622-629
RAE2008
PY - 2003/9/12
Y1 - 2003/9/12
N2 - 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.
AB - 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.
U2 - 10.1016/j.cplett.2003.07.017
DO - 10.1016/j.cplett.2003.07.017
M3 - Article
VL - 378
SP - 622
EP - 629
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -