The relation between delocalization, long bond order structure count and transmission: An application to molecular wires

Autor:	F. De Proft, Paul Geerlings, Stijn Fias, Thijs Stuyver
Přispěvatelé:	Faculty of Sciences and Bioengineering Sciences, General Chemistry, Chemistry, Quantum Chemistry - Molecular Modelling
Rok vydání:	2015
Předmět:	Chemistry General Physics and Astronomy Molecular electronics Bond order Delocalized electron Molecular wire Chemical physics Phenylene Computational chemistry Polarizability Physics::Atomic and Molecular Clusters Molecule Physical and Theoretical Chemistry Exponential decay
Zdroj:	Chemical Physics Letters. 630:51-56
ISSN:	0009-2614
Popis:	Pauling long bond orders have previously been used to obtain qualitative insight in the transmission through nanographenes. Here we show that this long bond order, the atom–atom polarizability (a measure for delocalization) and the transmission probability are intimately linked and that their relationships are valid for all alternant hydrocarbons. These relationships allow a simple rationalization of the transport properties of a variety of molecules considered in molecular electronics. As an example, some molecular wires such as oligo( p -phenylene) are studied, leading to a simple explanation for the experimentally observed exponential decay of the transmission probability with the number of phenyl units.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9aa1d616f7b12be0b7874d54296eb236 https://doi.org/10.1016/j.cplett.2015.04.043 Zobrazit plný text záznamu Full Text from ScienceDirect