On the involvement of the shallow core 5d level in the bonding in HgO

Per Anders Glans, Timothy Learmonth, Cormac McGuinness, Kevin E. Smith, Jinghua Guo, Aron Walsh, Graeme W. Watson, Russell G. Egdell

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Oxygen K shell X-ray emission spectroscopy has been used to demonstrate the covalent involvement of shallow core 5d electrons in the bonding in HgO. The extent of core hybridisation with the O-2p levels is much more pronounced in HgO than in ZnO or CdO and shows an inverse correlation with the atomic binding energy of the shallow core state. Band structure calculations confirm the importance of mixing between Hg-5d and O-2p states in HgO. However, the assumption that direct intra-atomic mixing between Hg-6s and Hg-5d orbitals determines the linear stereochemistry in HgO is shown to be incorrect.

Original languageEnglish
Pages (from-to)98-101
Number of pages4
JournalChemical Physics Letters
Volume399
Issue number1-3
DOIs
Publication statusPublished - 2004 Nov 21

Fingerprint

Core levels
Stereochemistry
Binding energy
Band structure
stereochemistry
Oxygen
Electrons
binding energy
orbitals
oxygen
spectroscopy
electrons
x rays
X-Ray Emission Spectrometry

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Glans, P. A., Learmonth, T., McGuinness, C., Smith, K. E., Guo, J., Walsh, A., ... Egdell, R. G. (2004). On the involvement of the shallow core 5d level in the bonding in HgO. Chemical Physics Letters, 399(1-3), 98-101. https://doi.org/10.1016/j.cplett.2004.09.145
Glans, Per Anders ; Learmonth, Timothy ; McGuinness, Cormac ; Smith, Kevin E. ; Guo, Jinghua ; Walsh, Aron ; Watson, Graeme W. ; Egdell, Russell G. / On the involvement of the shallow core 5d level in the bonding in HgO. In: Chemical Physics Letters. 2004 ; Vol. 399, No. 1-3. pp. 98-101.
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Glans, PA, Learmonth, T, McGuinness, C, Smith, KE, Guo, J, Walsh, A, Watson, GW & Egdell, RG 2004, 'On the involvement of the shallow core 5d level in the bonding in HgO', Chemical Physics Letters, vol. 399, no. 1-3, pp. 98-101. https://doi.org/10.1016/j.cplett.2004.09.145

On the involvement of the shallow core 5d level in the bonding in HgO. / Glans, Per Anders; Learmonth, Timothy; McGuinness, Cormac; Smith, Kevin E.; Guo, Jinghua; Walsh, Aron; Watson, Graeme W.; Egdell, Russell G.

In: Chemical Physics Letters, Vol. 399, No. 1-3, 21.11.2004, p. 98-101.

Research output: Contribution to journalArticle

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T1 - On the involvement of the shallow core 5d level in the bonding in HgO

AU - Glans, Per Anders

AU - Learmonth, Timothy

AU - McGuinness, Cormac

AU - Smith, Kevin E.

AU - Guo, Jinghua

AU - Walsh, Aron

AU - Watson, Graeme W.

AU - Egdell, Russell G.

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AB - Oxygen K shell X-ray emission spectroscopy has been used to demonstrate the covalent involvement of shallow core 5d electrons in the bonding in HgO. The extent of core hybridisation with the O-2p levels is much more pronounced in HgO than in ZnO or CdO and shows an inverse correlation with the atomic binding energy of the shallow core state. Band structure calculations confirm the importance of mixing between Hg-5d and O-2p states in HgO. However, the assumption that direct intra-atomic mixing between Hg-6s and Hg-5d orbitals determines the linear stereochemistry in HgO is shown to be incorrect.

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