On the origin of bonding in metals: lithium as a case study
Permanent link
https://hdl.handle.net/10037/28258Date
2022-09-05Type
Journal articleTidsskriftartikkel
Peer reviewed
Abstract
The bonding in metals is analysed within the framework of the PATMOS (Perturbed AToms in
MOlecules and Solids) model. The electronic binding energy per atom is written as a sum of a distortion energy of the atoms and the partitioned interaction energy comprising Coulombic, exchange
and correlation terms. The adopted physical model of the infinite system, is spherical embedding
of the atoms of the reference unit cell. Correlation energies are calculated by second-order MøllerPlesset and second-order Epstein-Nesbet perturbation theory. The binding energy of lithium solid
is calculated for 16 nearest neighbour distances from 4.0 to 10.0 Bohr. Electron correlation is of
paramount importance for the binding energy. The calculated cohesive energy is (0.0571 ± 0.004)
Hartree comparing with experimental value 0.0599 Hartree. The bonding picture is characterised by
slightly expanded atomic orbitals.
Publisher
Taylor & FrancisCitation
Røeggen, Gao. On the origin of bonding in metals: lithium as a case study. Molecular Physics. 2022Metadata
Show full item recordCollections
Copyright 2022 The Author(s)