Local bond-electron-energy relaxation of Mo atomic clusters and solid skins
Sun, Chang Qing
Date of Issue2015
School of Electrical and Electronic Engineering
Language and Communication Centre
A combination of the tight-binding theory, bond order-length-strength correlation and nonbonding-electron polarization notion, photoelectron spectrometrics, and density functional theory calculations has enabled us to examine the effect of atomic undercoordination on the local bond-electron-energy relaxation pertaining to Mo(100, 110) skins and atomic clusters. This exercise has led to the following quantitative information: (i) the atomic Mo 3d5/2 energy level located at 224.862 ± 0.004 eV shifts 2.707 eV deeper upon bulk formation; (ii) skin local bond is subject to 9.80% contraction; (iii) 5.952 e charge transfers from the inner to the outermost skin layer. Furthermore, the E4s level shifts from 61.229 eV for the Mo59 to 61.620 eV for the Mo15 cluster and the valence band undergoes a 1.057 eV upward shift. The globally positive core-level shift arises from the local quantum entrapment due to bond contraction and strength gain. The densely entrapped core electrons polarize the valence electrons and hence raise the valence band energy.
© 2015 The Royal Society of Chemistry. This is the author created version of a work that has been peer reviewed and accepted for publication by RSC Advances, The Royal Society of Chemistry. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1039/C5RA00112A].