Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

详细信息    查看全文

• 作者：Yongling Guo^a ; Maolin Bo^b ; Yan Wang^c ; Yonghui Liu^a ; Chang Q. Sun^d ; ; Yongli Huang^a ; ^{huangyongli@xtu.edu.cn}
• 关键词：Ta(100 ; 110 ; 111) ; Oxygen adsorption ; DFT&ndash ; ZPS ; Entrapment ; Polarization
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：177-184
• 全文大小：2059 K
• 卷排序：396

文摘

Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: OTa bonding, O2− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons.