Theoretical study of lithium clusters by electronic stress tensor

Abstract

We study the electronic structure of small lithium clusters Li_n (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.

28 pages, 9 figures

References in corpus (6)

• Quantum Stress Focusing in Descriptive Chemistry
• Theoretical study of lithium clusters by electronic stress tensor
• A Theoretical Study on a Reaction of Iron(III) Hydroxide with Boron Trichloride by Ab Initio Calculation
• Electronic stress tensor of the hydrogen molecular ion: Comparison between the exact wave function and approximate wave functions using Gaussian basis sets
• Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor
• Electronic stress tensor analysis of hydrogenated palladium clusters

Cited by in corpus (5)

• Theoretical study of lithium clusters by electronic stress tensor
• Bonding in Molecular Crystals from the Local Electronic Pressure Viewpoint
• Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy
• Theoretical Study of Lithium Ionic Conductors by Electronic Stress Tensor Density and Electronic Kinetic Energy Density
• Theoretical study of atoms by the electronic kinetic energy density and stress tensor density