To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

被引:162
作者
Carrasco, Javier [1 ,2 ,3 ]
Santra, Biswajit [3 ]
Klimes, Jiri [1 ,2 ]
Michaelides, Angelos [1 ,2 ]
机构
[1] UCL, London Ctr Nanotechnol, London WC1E 6BT, England
[2] UCL, Dept Chem, London WC1E 6BT, England
[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
基金
英国工程与自然科学研究理事会; 欧洲研究理事会;
关键词
WETTING LAYER; CU(110);
D O I
10.1103/PhysRevLett.106.026101
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable.
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页数:4
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