Density functional study on cage and noncage (Fe2O3)n clusters.


Both cage and noncage structures of (Fe(2)O(3))(n) (n = 2-6 and 10) clusters are studied using density functional theory. All the cage structures are stable without imaginary vibrational frequency but the global minima are the noncage clusters for most cases. Our results show that oxidation of Fe(4)O(n) (n<6) clusters by O(2) at room temperature is… (More)
DOI: 10.1063/1.3054185