Electronic properties and structure of vulcanized polyacene

Vulcanized polyacenic semiconductor (SPAS) materials have been synthesized as electrodes in rechargeable batteries The reversible capacity of SPAS electrode (when discharged from 4.2 to 2.5V) got to 165mAh/g. Quantum chemical methods ab initio were used to study the electronic properties and structure of SPAS. Theoretical results showed that the sulfur atom played an important role in C-S bond formation, and made the energy of SPAS system decrease.