Density functional analysis of (E)Penta-1,3-diene under external electric field using gold electrodes
Journal Title: International Journal for Research in Applied Science and Engineering Technology (IJRASET) - Year 2014, Vol 2, Issue 9
Abstract
A conducting molecular wire, thiol substituted (E)Penta-1,3-diene has been studied under applied electric fields (EFs) ranging from zero to 0.26 VÅ-1 using gold electrodes with density functional theory (DFT). Variation in atomic charges of the molecule for various EFs has been compared with MPA and NPA methods. The HOMO-LUMO gap (HLG) of the molecule calculated from quantum chemical calculations have been compared with density of states (DOS) spectrum, which shows that HLG decreases from 2.39 eV to 1.5 eV as the field increases. The increase of applied field increases the dipole moment of the molecule from 0.02 debye to 10.96 debye.
Authors and Affiliations
K. Selvaraju, S. Palanisamy, P. Jayalakshmi, B. Jothi
Keywords
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