DENSITY FUNCTIONAL CALCULATION OF PROPERTY OF THE(100)SURFACE OF γ-PU

摘要

Pu material can generate surface corrosion and selfradiation effect during storage, leading to the creation and recoil of uranium and helium ions, which produce defects through displacement cascades, these selfirradiation defects tend to change plutonium properties. To study these aging behavior, calculations at the spin unrestricted generalized gradient approximation (GGA) level of density functional theory (DFT) have been performed using the DMol3 programs. Relativistic effects, such as massvelocity, Darwin term, are considered in this code. Some conclusions are draw as follows: 1) Band structure of the (1 0 0) surface of γPu is very narrow around the Fermi level, showing that the eigenstate of this level is mainly composed of local atomic orbital, the local property of electrons in this band is very strong, while the band around the Fermi level is mainly constituted by 5f narrow band. 2) DOS of the (100) surface of γ-Pu are mainly composed of the density of states in 4841eV, 2316eV, 32eV. 3) Contribution of s shell to the total DOS is mainly distributed in the first interval, and p shell is mainly in the second interval, while d and f shells are mainly in the third interval.