First-principles study on field evaporation of surface atoms from W(0 1 1) and Mo(0 1 1) surfaces |
| |
| Authors: | Tomoya Ono Takashi Sasaki Kikuji Hirose |
| |
| Institution: | a Research Center for Ultra-Precision Science and Technology, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan
b Department of Precision Science and Technology, Osaka University, Suita, Osaka 565-0871, Japan |
| |
| Abstract: | The simulations of field-evaporation processes for surface atoms on W(0 1 1) and Mo(0 1 1) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external electric field for evaporation of the surface atoms, which are ∼6 V/Å for tungsten and ∼5 V/Å for molybdenum, are in agreement with the experimental results. While the threshold value of the electric field and the local-field enhancement around the evaporating atoms agree with those expected from the conclusion of the previous study using structureless jellium, the induced charge around the surface atom has a significant difference from that obtained by the jellium model. |
| |
| Keywords: | Density functional calculations Molecular dynamics Field effect Field evaporation Metallic surfaces |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
