Abstract
We study the electronic structure of small lithium clusters Lin (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.
Highlights
The stress tensors in general are widely used for description of internal forces of matter in various fields of science such as mechanical engineering and material science
Before we discuss Li2, we review how the chemical bond of the hydrogen molecule is expressed by the electronic stress tensor (Eq (1))
We have studied the electronic structure of small lithium clusters Lin (n = 2 ∼ 8) using the electronic stress tensor
Summary
The stress tensors in general are widely used for description of internal forces of matter in various fields of science such as mechanical engineering and material science. The one we consider in this paper is the electronic stress tensor, which is associated with effects caused by internal forces acting on electrons in molecules, following Ref. 12. This electronic stress tensor has been used to investigate chemical bonds and reactions and many interesting properties have been discovered.[12,15,16,20,24,25,26,27,28,29,30,31,32].
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