Ab initio molecular dynamics simulation of the H/InP(100)–water interface

Gayathri, Narayanan; Izvekov, Sergei; Voth, Gregory A.
July 2002
Journal of Chemical Physics;7/8/2002, Vol. 117 Issue 2, p872
Academic Journal
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 H[sub 2]O 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 H[sub 2]O 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 H[sub 2]O dissociations occur near the rougher atomically corrugated surface, in accordance with observations from experimental studies designed to determine the morphological influences on H[sub 2]O dissociation near semiconductor surfaces. An analysis of the electronic structure of the interface further reveals the charge density profile of the H/InP(100) surface states to be strongly influenced by the water states, especially those arising from the first overlayer. Additionally, the net charge of the solvated H/InP(100) slab is found to be positive and the net atomic charges on the chemisorbed H atoms are found to be negative, indicating a charge transfer, particularly, from the surface-In atoms to the chemisorbed H atoms.


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