Otani Minoru, Hamada Ikutaro, Sugino Osamu, Morikawa Yoshitada, Okamoto Yasuharu, Ikeshoji Tamio
National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, 305-8568, Japan.
Phys Chem Chem Phys. 2008 Jul 7;10(25):3609-12. doi: 10.1039/b803541e. Epub 2008 May 23.
Ab initio molecular dynamics simulations have been performed on the water/Pt interface. When the surface is neutral, water is found to form a contact layer directing its O atom toward the surface, i.e., O-down configuration. When the surface is negatively biased, the contact layer shows a significant structural change. The O-down configuration is converted mostly to the H-down configuration. As the surface is biased more strongly, we find that a hydrophobic double layer is formed in the contact layer.
已对水/铂界面进行了从头算分子动力学模拟。当表面呈中性时，发现水形成一个接触层，其氧原子指向表面，即氧向下构型。当表面带负电时，接触层显示出显著的结构变化。氧向下构型大多转变为氢向下构型。随着表面带更强的电荷，我们发现在接触层中形成了一个疏水双层。
