شماره ركورد كنفرانس :
3834
عنوان مقاله :
THE INFLUENCE OF PHENYL RINGS ON THE COHESIVE ENERGY AND
THE DENSITY OF STATE OF TETRACENE MOLECULE
پديدآورندگان :
Alizadeh Sara sara.alizadeh@alumni.um.ac.ir Department of Physics, Faculty of Sciences, Ferdowsi University of Mashhad, Iran; Nanoresearch Centre of Ferdowsi University of Mashhad, Iran; , Shahtahmassebi Naser Department of Physics, Faculty of Sciences, Ferdowsi University of Mashhad, Iran; Nanoresearch Centre of Ferdowsi University of Mashhad, Iran , Pilevarshahri Raheleh Department of Physics, Payame Noor University, Tehran, Iran
كليدواژه :
average cohesive energy , tetracene molecule , density of state , DFT
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
In this work, we calculate the average cohesive energy, total energy and the density of state for different number of phenyl groups, one and four rings, on different position of tetracene molecule by using
density functional theory with SIESTA code. By comparing the value of them for pure tetracene and its
derivatives, we found that adding the number of phenyl rings increase the magnitude of average cohesive energy and decrease the value of HUMO-LUMO gap. On the other hand, by moving the phenyl groups from
the center of the tetracene molecule to the edge of it, the average cohesive energy was decreased but has not important effect on the HUMO-LUMO gap.
