Computational characterization of a family of potential molecular quantum dots

Quantum dots (QDs) are fundamental molecular devices that have been suggested to act also as qubits for quantum information technology. In this work, a family of organic molecules based on the benzene ring with poly-yne side branches has been considered as potential QDs. Characteristics of these molecules are calculated using B3LYP/6-31G quantum computational techniques. Comparative trends of the chemical bonds, HOMO-LUMO gaps and electric polarizabilities show that the longer homologues of this family may be more appropriate to act as QDs. Use of appropriate caps has been suggested for the isolation of the designed QDs.