Vibrations of a water adlayer on Ru(0001)

被引：50

作者：

Feibelman, PJ ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.67.035420

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio vibration spectra have been calculated for two-dimensional arrangements of intact and partially dissociated water molecules adsorbed on Ru(0001) and for an ice-Ih crystal. Dissociation of the non-hydrogen-bonding O-D bonds of a heavy-water bilayer on Ru(0001) eliminates the highest-energy O-D stretch feature, just as is seen in Denzler 's (unpublished) sum frequency generation observations. Reduced zero-point energy, a consequence of replacing O-D stretch vibrations with softer Ru-D modes, stabilizes partially dissociated adlayers relative to adsorption structures made purely of intact water molecules.

引用

页数：9

共 33 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].