Transitions between metastable states in silica clusters

Abstract

Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems responsible for the anomalous specific heat and thermal conductivity in disordered solids with respect to crystals. By using a recently developed numerical algorithm, we study the potential energy landscape of silica clusters, taking as a starting point the location of first order saddle points. This allows us to find a great number of adjacent minima. We analyze the degree of cooperativity of these transitions and the connection of physical properties with the topology of the configuration space. We also identify two-level systems (pairs of minima constituting a tunneling system) and calculate the quantum mechanical ground state splitting by means of the WKB approximation.