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

被引：26

作者：

Glans, PA

Learmonth, T

McGuinness, C

Smith, KE

Guo, JH

Walsh, A

Watson, GW

Egdell, RG

机构：

[1] Univ Oxford, Inorgan Chem Lab, Dept Chem, Oxford OX1 3QR, England

[2] Univ Dublin Trinity Coll, Dept Chem, Dublin 2, Ireland

[3] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA

[4] Boston Univ, Dept Phys, Boston, MA 02215 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.09.145

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：98 / 101

页数：4

共 18 条

[1] First-principles study on the creation of holes in high Tc cuprates [J].