A unique vibrational signature of rotated water monolayers on Pt(111): Predicted and observed

被引：35

作者：

Feibelman, Peter J. ^{[1
]}

Kimmel, Greg A. ^{[2
]}

Smith, R. Scott ^{[2
]}

Petrik, Nikolay G. ^{[2
]}

Zubkov, Tykhon ^{[2
]}

Kay, Bruce D. ^{[2
]}

机构：

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

[2] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 20期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; FILMS; ADSORPTION; METALS; ICE; SURFACES; HYDROGEN;

D O I：

10.1063/1.3591966

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：

Six H-bonds in the periodic di-interstitial structure that accounts for scanning tunneling microscope images of "root 37" and "root 39" wetting layers on Pt(111) are some 0.2 angstrom shorter than H-bonds are in ice Ih. According to a broadly obeyed correlation, this density functional theory result implies a stringent test of the di-interstitial motif, namely the presence of an OH-stretch band red-shifted from that of ice Ih by more than 1000 cm(-1). Infrared absorption spectra satisfy the test, in showing a feature centered at about 1965 cm(-1), which grows in as deposited water orders. (C) 2011 American Institute of Physics. [doi:10.1063/1.3591966]

引用

页数：8

共 38 条

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