NEW CHAINS OF BORON-CARBON AND BORON-CARBON HYDRIDS

摘要

Ab initio quantum chemical methods were applied to investigate the ground state energies and geometrical configurations of boron-carbon (BC)_n and boron-carbon hydrides (HBCH)_n chains. The boron-carbon chains were found to be unstable in one dimension. They dissociate into boron-carbon dimers or transform into two dimensional network. The boron-carbon hydride chains were found to be stable in one dimensional structure with bond alternation. The ab initio ground state energies of the conjugated (HBCH)_n chains were fitted into the SSH model, in order to determine the corresponding parameters for the ground state energy. According to the SSH model, this conjugation induces a band gap of around 0.8 eV.