First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface

被引：8

作者：

Pham, T. Anh ^{[1
,2
]}

Huang, P. ^{[1
]}

Schwegler, E. ^{[1
]}

Galli, G. ^{[2
,3
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA

[2] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

[3] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 37期

关键词：

WATER CLUSTERS; ADSORPTION; CHEMISTRY; IH(0001); DYNAMICS; PHONONS; ACETONE; ORDER; H2O;

D O I：

10.1021/jp304249k

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：

We present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.

引用

页码：9255 / 9260

页数：6

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