First-Principles Study of NO Adsorbed Ni(100) Surface

doi:10.1166/jnn.2010.2915

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	First-Principles Study of NO Adsorbed Ni(100) Surface
	Mu, X.1,2; Sun, X.1,2; Li, H. M.3; Ding, Z. J.1,2
	2010-11-01
发表期刊	JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
卷号	10 期号:11 页码:7336-7339
摘要	The geometric, electronic and magnetic properties of NO molecules adsorbed on the Ni(100) surface are investigated by the first-principles calculation on the basis of the density functional theory (DFT). The NO molecules are predicted to be chemisorbed at hollow site with an upright configuration at 0.125 ML and 0.5 ML coverages. After adsorption, the magnetic moment is significantly suppressed for surface Ni atom and almost quenched for NO molecule. This behavior can be reasonably explained by the difference of the backdonation process between the spin-up and spin-down electronic states, which is demonstrated by the spin-resolved differential charge density map.
文章类型	Article
关键词	Dft Calculation Molecule Adsorption Electronic States Differential Charge Density
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1166/jnn.2010.2915
关键词[WOS]	TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; BASIS-SET ; ADSORPTION ; CO ; MAGNETISM
收录类别	SCI ; ISTP
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000283621300077
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6737
专题	其他
作者单位	1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 2.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
推荐引用方式 GB/T 7714	Mu, X.,Sun, X.,Li, H. M.,et al. First-Principles Study of NO Adsorbed Ni(100) Surface[J]. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY,2010,10(11):7336-7339.
APA	Mu, X.,Sun, X.,Li, H. M.,&Ding, Z. J..(2010).First-Principles Study of NO Adsorbed Ni(100) Surface.JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY,10(11),7336-7339.
MLA	Mu, X.,et al."First-Principles Study of NO Adsorbed Ni(100) Surface".JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 10.11(2010):7336-7339.