First-principle study of NO adsorption on the LaFeO3 (010) surface

被引：17
|
作者：
Sun, Lihui [1 ]
Hu, Jifan [1 ]
Gao, Feng [1 ]
Zhang, Yongjia [1 ]
Qin, Hongwei [1 ]
机构：
[1] Shandong Univ, Dept Sch, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 21期
基金：
中国国家自然科学基金;
关键词：
Density functional theory; LaFeO3 (010) surface; Adsorption energy; Bonding mechanism; ROOM-TEMPERATURE MAGNETORESISTANCE; CO; CHEMISORPTION; MOLECULES; METHANE; OXIDES; PEROVSKITES; MANGANITES;
D O I：
10.1016/j.physb.2011.07.060
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The adsorption of NO molecule on the LaFeO3 (0 1 0) surface was studied using first-principle calculations based on density functional theory. The calculated results indicate that the Fe-top site is the most favorable for NO adsorption. The N-O bond length, Mulliken charge, and the N-O vibration frequency of the NO molecule are discussed after adsorption. The analys is results of the density of the states show that when NO is adsorbed with the Fe-NO configuration, the bonding mechanism is mainly from the interaction between the NO and the Fe d orbit. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：4105 / 4108
页数：4
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