Ab initio molecular dynamics simulation of the H/InP(100)–water interface
Ab initio molecular dynamics simulation of the H/InP(100)–water interface
复制标题
H/InP(100)-水界面的从头算分子动力学模拟
DOI：
10.1063/1.1483070
复制
发表时间：
2002
影响因子：
4.4
通讯作者：
G. Voth
中科院分区：
文献类型：
--
作者：
N. Gayathri;S. Izvekov;G. Voth
用第一性原理模拟研究了H-端基InP(100)-水界面的电子结构。用赝势形式下的从头算Car-Parrinello分子动力学方法和Becke-Lee-Yang-Parr广义梯度近似交换关联势进行了模拟。H2O分子在H/InP(100)表面的解离吸附导致在(100)表面形成In-OH和In-H键，类似于实验证明的H2O在n-InP(110)表面的解离吸附。这一过程表明半导体和水态之间存在非常强的耦合。此外，对两个H/InP(100)表面进行的模拟表明，在较粗糙的原子波纹表面附近发生了更多的H2O解离，这与实验研究的结果一致，这些实验研究旨在确定H/InP(100)表面的形态影响。
A first principles simulation study of the H-terminated InP(100)–water interface is presented with an aim to understand the electronic structure of the interface. The simulation has been carried out using the ab initio Car–Parrinello molecular dynamics method within a pseudopotential formalism and the Becke–Lee–Yang–Parr generalized gradient approximation to the exchange-correlation potential. Dissociative adsorption of H2O molecules onto H/InP(100) surfaces, leading to formation of In–OH and In–H bonds on the (100) surface, occurs at the interface, in a manner similar to the experimentally demonstrated dissociative adsorption of H2O onto n-InP(110) surface. This process indicates a very strong coupling between the semiconductor and the water states. Also, simulation carried out for two H/InP(100) surfaces reveal that more H2O dissociations occur near the rougher atomically corrugated surface, in accordance with observations from experimental studies designed to determine the morphological influences on H...