ELECTRONIC-STRUCTURE OF HYDROGEN AND OXYGEN CHEMISORBED ON PLUTONIUM - THEORETICAL-STUDIES

被引:35
作者
ERIKSSON, O
HAO, YG
COOPER, BR
FERNANDO, GW
COX, LE
WARD, JW
BORING, AM
机构
[1] W VIRGINIA UNIV,DEPT PHYS,MORGANTOWN,WV 26506
[2] BROOKHAVEN NATL LAB,DEPT PHYS,UPTON,NY 11973
来源
PHYSICAL REVIEW B | 1991年 / 43卷 / 06期
关键词
D O I
10.1103/PhysRevB.43.4590
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The film linearized-muffin-tin-orbital method has been used to calculate the electronic structure of hydrogen and oxygen chemisorbed on plutonium. The calculated work functions are larger than that obtained for a clean Pu surface. This suggests that a change in the surface dipole moment is induced by the chemisorbed H and O atoms. For the H chemisorbed state it is found that the fourfold-bridging position is stable with regard to motion out of or into the plutonium surface plane-with only a small relaxation effect, and that the energy gained when the H atoms chemisorb on the Pu surface is 4.0 eV per atom. The localized, spin-polarized 5f electrons in PuH2 are found to induce a substantial conduction-band moment. The calculations suggest that the electronic structure of the oxygen chemisorbed state is more covalent than the hydrogen chemisorbed state.
引用
收藏
页码:4590 / 4597
页数:8
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