A molecular orbital study of H interaction with an edge dislocation in Fe bcc

摘要

We have calculated the total energy curve for an H atom near an edge dislocation interacting with the surface. We have used a cluster to simulate the Fe(100) surface and an edge (100) dislocation. The semi-empirical method based on atom superposition and electron delocalization molecular orbital (ASED-MO) theory was employed. In the ground state, the distorted cluster expands while the H occupies an eccentric position. The H energy in that position is 0.15 eV lower than at the surface. The electronic structure was analysed by local density of states (LDOS). The width of the metal band is increased near the dislocation void because of a higher hybridization and the interaction with the H 1s orbital.