Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia

Advanced Search

Journal of Structural Chemistry

2014 year, number 3


Z. Chamani1, Z. Bayat1, S.J. Mahdizadeh2
1Islamic Azad University, Quchan, Iran
2Ferdowsi University of Mashhad, Mashhad, Iran
Keywords: cis- and trans-butadiene, molecular wire, HOMO-LUMO gap, electric field, gold cluster


A substantial amount of researches have been carried out on the electron transport properties of gold surfaces. In order to study the role of linkage in the conductive properties of a molecular wire, different linkers such as sulfur, nitrogen, oxygen, CS, SH, NS, and CN are considered in our study. It is found that nitrogen or sulfur linkages can bond Au covalently to cis - and trans -butadiene, whereas on the other hand, oxygen linkage with the same shows a weak interaction and a non-covalent character. Further, this research is also an attempt to study the dependence of the molecular electronic structure of gold-molecule complexes on the external electric field. In addition, electronic conduction has been investigated from the perspective of alteration in shape of molecular orbitals and the development of the HOMO-LUMO gap of molecule-gold complexes under the effect of an electric field.