NDLI: An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor

Content Provider	Royal Society of Chemistry (RSC)
Author	Guevara-Vela, José Manuel Francisco, Evelio Costales, Aurora Crespo, Daniel Menéndez Pendás, Ángel Martín
Copyright Year	2017
Abstract	While the modern theory of the insulating state shows that the conducting or insulating properties of a system can be extracted solely from the ground state properties via the so-called localization tensor (LT), no chemical reading of this important quantity has ever been offered. Here, a remarkable link between the LT and the bond orders as described by the delocalization indices (DIs) of chemical bonding theory is reported. This is achieved through a real space partition of the LT into intra- and interatomic contributions. We show that the convergence or divergence of the LT in the thermodynamic limit, which signals the insulating or conducting nature of an extended system, respectively, can be nailed down to DIs. This allows for the exploitation of traditional chemical intuition to identify essential and spectator atomic groups in determining electrical conductivity. The thermodynamic limit of the LT is controlled by the spatial decay rate of the interatomic DIs, exponential in insulators and power-law in conductors. Computational data of a few selected toy systems corroborate our results.
Starting Page	1790
Ending Page	1797
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	3
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07617c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Electrical resistivity and conductivity Tensor Chemical bond Thermodynamic limit
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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