Molecules of the n-Acens family, C4n+2H2n+4,form an important class of organic compounds with very intriguing properties. In recent years, however, there has been a growing interest in the in their electronic properties and a large number of papers have been reported[1]. Because of their high charge carrier mobility ,they are commonly used in organic field effect transistors (OFET)[2], organic light emitting diodes (OLED)[3] and organic photovoltaic cells[4]. But unfortunately they have a little structural stability. To improve their stability and some of their other important properties, significant effort are being made to synthesize functionalized acens in which different chemical groups are replaced by hydrogens. In this study, we present a theoretical investigation of the structural and electronic properties of of tetracene molecule (n=4) by adding different number of phenyl groups at various positions in the molecule.

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