四川大学学报（自然科学版）2011，Vol.48Issue(1)：126-132,7.DOI:10.3969/j.issn.0490-6756.2011.01.022
CO在δ-Pu(100)表面的吸附结构和电子态
Geometric structure and electronic states of CO adsorption on δ-Pu(1 00) surface
摘要
Abstract
CO molecule adsorption on δ-Plutonium(100) surface has been studied in detail using the generalized gradient approximation to density functional theory.The C-side center Vertical position of δ-Pu (100) surface is the preferred adsorption site with chemisorption energy of -1.754 eV (Spin-polarization ) and -1.780 eV(Non-spin polarization ).And, the stability of adsoption configuration at other sites is like-bridge ＞ bridge vertical ＞ top vertical.Then, all parallel approaches turn to the corresponding C-side vertical or bridge vertical, indicating at this time of molecular dynamics in a very precarious position.The difference of Chemisorption energies for different sites such as like-bridge , bridge vertical , top vertical and center vertical is less than 0.2 eV, that shows that CO adsorption on Pu(100) surface is the coexistence of several adsorbed at a limited temperature range.The coordination numbers have a significant role in the chemical bonding process.The interaction between Pu atom and CO molecule results mainly from the contribution of 4σ、5σ and 2π * orbital of CO molecule and 5f、 7s、6d and 6p orbital of surface Pu atom.关键词
CO分子/δ-Pu金属/态密度/密度泛函理论Key words
CO molecule/ δ-Pu metal/ Density of state/ Density functional theory分类
数理科学引用本文复制引用
熊晓玲,魏洪源,罗顺忠,王关全,胡睿..CO在δ-Pu(100)表面的吸附结构和电子态[J].四川大学学报（自然科学版）,2011,48(1):126-132,7.基金项目
核废物与环境安全国防重点学科实验室开放基金(09zxsk02) （09zxsk02）
中物院核物理与化学研究所科技创新基金(2009CX02) （2009CX02）
