Symmetry-mediated H2O diffusion on Al{100}

IMR OpenIR

	Symmetry-mediated H2O diffusion on Al{100}
	J. B. Li; Y. Li; S. L. Zhu; F. H. Wang
	2006
发表期刊	Physical Review B
ISSN	1098-0121
卷号	74 期号:15
摘要	Based upon the full-electron ab initio calculations, we found orientational preferences and correlation for the atop-to-atop motions of an H2O on Al{100}, which originates from the symmetry match between an H2O and the surface square lattice. We have provided theoretical evidence that the favored mechanisms can be classical hopping coupled with either the molecular flipping or in-plane reorientations, with reduced energy barriers compared to those of the simple translational motions; while quantum tunneling assisted motion is not favored for an H2O via the nearest neighbor diffusion.
部门归属	chinese acad sci, inst met res, state key lab corros & protect, shenyang 110015, peoples r china.;li, jb (reprint author), chinese acad sci, inst met res, state key lab corros & protect, 62 wencui rd, shenyang 110015, peoples r china;jibiaoli@imr.ac.cn fhwang@imr.ac.cn
关键词	Synchronous-transit Method Molecules Water Chemistry Surfaces Pd(111) Points Solids
URL	查看原文
WOS记录号	WOS:000241723600037
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34301
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. B. Li,Y. Li,S. L. Zhu,et al. Symmetry-mediated H2O diffusion on Al{100}[J]. Physical Review B,2006,74(15).
APA	J. B. Li,Y. Li,S. L. Zhu,&F. H. Wang.(2006).Symmetry-mediated H2O diffusion on Al{100}.Physical Review B,74(15).
MLA	J. B. Li,et al."Symmetry-mediated H2O diffusion on Al{100}".Physical Review B 74.15(2006).