An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
Abstract
A metal or an insulator is known to be determined through the divergence or convergence of the localization tensor, which is now shown to depend on how fast bond orders decay with the interatomic distance.
Type
Publication
Physical chemistry chemical physics : PCCP
Aurora Costales Castro
Associate Professor
Associate Professor of Physical Chemistry at the University of Oviedo. Her research applies quantum chemical topology to study chemical bonding in solids, clusters, and molecular systems.
Evelio Francisco Miguélez
Associate Professor
Associate Professor of Physical Chemistry at the University of Oviedo. Expert in the development and application of quantum chemical topology methods, IQA analysis, and electron correlation descriptors.