Calculated Properties of B$_{10}$C$_2$ Clusters

The electronic structure, total energy and vibrational properties of clusters formed by removing hydrogen from B$_{10}$C$_2$H$_{12}$ are studied using density functional methods and semi-empirical models. Properties of several metastable structures, formed using density functional methods, are compared with analogous results from model calculations and available experimental data, including photoemission, optical properties, and infra-red spectroscopy. We consider our work to be a first step toward understanding the interesting properties of semiconducting films formed by removing hydrogen from films of meta- ortho- and para- carborane, the three polytypes of B$_{10}$C$_2$H$_{12}$, deposited on metal surfaces. Agreement between experiment and theory for the carborane source molecules has been established.