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
收藏
页码：9255 / 9260
页数：6
相关论文
共 50 条
  • [1] Far-infrared spectrum of ice Ih: A first-principles study
    Profeta, G.
    Scandolo, S.
    PHYSICAL REVIEW B, 2011, 84 (02):
  • [2] First-principles study on the infrared spectra of ice nanotubes
    Xu, Yuehua
    Ke, San-Huang
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2011, 44 (02): : 350 - 355
  • [3] First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface
    Mantz, YA
    Geiger, FM
    Molina, LT
    Trout, BL
    JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (29): : 7037 - 7046
  • [4] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
    Wang, Shuangxi
    Zhang, Ping
    EUROPEAN PHYSICAL JOURNAL B, 2022, 95 (05):
  • [5] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
    Shuangxi Wang
    Ping Zhang
    The European Physical Journal B, 2022, 95
  • [6] First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice
    Mantz, YA
    Geiger, FM
    Molina, LT
    Molina, MJ
    Trout, BL
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (23): : 10733 - 10743
  • [7] First-Principles Study of Hydrogen Absorption on Zr(0001) Surface
    Song, Yi
    Feng, Yan
    Cheng, Yongjun
    Pei, Xiaoqiang
    Feng, Tianyou
    Dong, Meng
    Wei, Ningfei
    Qiu, Yuntao
    Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2022, 51 (01): : 143 - 148
  • [8] First-Principles Study of Hydrogen Absorption on Zr(0001) Surface
    Song Yi
    Feng Yan
    Cheng Yongjun
    Pei Xiaoqiang
    Feng Tianyou
    Dong Meng
    Wei Ningfei
    Qiu Yuntao
    RARE METAL MATERIALS AND ENGINEERING, 2022, 51 (01) : 143 - 148
  • [9] First-principles of wurtzite ZnO(0001) and (0001)surface structures
    张宇飞
    郭志友
    高小奇
    曹东兴
    戴云宵
    赵洪涛
    半导体学报, 2010, 31 (08) : 1 - 5
  • [10] First-principles study of Bjerrum defects in ice Ih:: An analysis of formation and migration properties
    de Koning, M.
    Antonelli, A.
    da Silva, A. J. R.
    Fazzio, A.
    PHYSICS AND CHEMISTRY OF ICE, 2007, : 155 - 161
12345