Geometrical and electronic properties of single molecular wires
Joint Authors
al-Uwayyidi, Adi Arkan
al-Uwayyidi, Adi Arkan
al-Rabii, Inas Muhammad
Muhammad, Ilaf Mahdi
Lambert, Colin John
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 25, Issue 3 (30 Sep. 2017), pp.1064-1076, 13 p.
Publisher
Publication Date
2017-09-30
Country of Publication
Iraq
No. of Pages
13
Main Subjects
Abstract EN
In this work, the geometrical properties such as molecular length of the structures, carbon- carbon double and single bonds in a gas phase and in a junction form have been investigated.
The electronic properties such as molecular orbitals distribution, charge transport mechanisms, binding energy, electrical conductance, decay constant and current-voltage characteristics of single molecular wires have been studied in this work using density functional theory (DFT) with using of SIESTA and GOLLUM codes and also Gaussian 09 software package.
The impact of molecular length on electronic properties of this kind of molecules has been explored and the results show that highest and lowest electrical conductance values are (0.4 and 0.2 μS) respectively.
In addition, the computations demonstrate that the high value of decay constant yields low value of electrical conductance.
Furthermore, the transport mechanisms through metal|molecule|metal junctions are studied and the results show that the mechanism is LUMO-based conduction mechanism.
American Psychological Association (APA)
al-Uwayyidi, Adi Arkan& al-Uwayyidi, Adi Arkan& al-Rabii, Inas Muhammad& Muhammad, Ilaf Mahdi& Lambert, Colin John. 2017. Geometrical and electronic properties of single molecular wires. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 25, no. 3, pp.1064-1076.
https://search.emarefa.net/detail/BIM-1221277
Modern Language Association (MLA)
al-Uwayyidi, Adi Arkan…[et al.]. Geometrical and electronic properties of single molecular wires. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 25, no. 3 (2017), pp.1064-1076.
https://search.emarefa.net/detail/BIM-1221277
American Medical Association (AMA)
al-Uwayyidi, Adi Arkan& al-Uwayyidi, Adi Arkan& al-Rabii, Inas Muhammad& Muhammad, Ilaf Mahdi& Lambert, Colin John. Geometrical and electronic properties of single molecular wires. Journal of Babylon University : Journal of Applied and Pure Sciences. 2017. Vol. 25, no. 3, pp.1064-1076.
https://search.emarefa.net/detail/BIM-1221277
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 1075-1056
Record ID
BIM-1221277