Published online by Cambridge University Press: 26 February 2011
Quantum statistical physics methods [1] relate charge transport properties of small atomic clusters (or small quantum dots, QDs) to their equilibrium electronic energy level spectra. Thus, electronic energy level computations for such systems provide a foundation for realization of a virtual (i.e., fundamental theory- based, computational) approach [2] to synthesis of sub-nanoscale materials with pre-designed charge transport properties. In this publication the Hartee-Fock (HF) electronic energy level spectra of several pre-designed small clusters of Ga, As, In and P atoms are studied and compared to those of the corresponding clusters grown at spatially unrestricted conditions. Influence of clusters' growth conditions on formation and structure of their valence and conduction bands is discussed.