Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid

被引：16
|
作者：
Nguyen Minh Tam [1 ,2 ]
Ngo Tuan Cuong [3 ,4 ]
Hung Tan Pham [5 ]
Nguyen Thanh Tung [6 ,7 ]
机构：
[1] Ton Duc Thang Univ, Computat Chem Res Grp, Ho Chi Minh City, Vietnam
[2] Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, Vietnam
[3] Hanoi Natl Univ Educ, Fac Chem, Hanoi, Vietnam
[4] Hanoi Natl Univ Educ, Ctr Computat Sci, Hanoi, Vietnam
[5] Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium
[6] Inst Mat Sci Agh, Hanoi, Vietnam
[7] Grad Univ Sci & Technol, Vietnam Acad Sci & Technol, Hanoi, Vietnam
来源：
SCIENTIFIC REPORTS | 2017年 / 7卷
关键词：
ION MOBILITY MEASUREMENTS; ELECTRONIC-PROPERTIES; STRUCTURAL EVOLUTION; CO ADSORPTION; CLUSTERS X; AU-20; NANOCLUSTERS; OXYGEN; SIZE; 1ST-PRINCIPLES;
D O I：
10.1038/s41598-017-16412-3
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au-20. Stable sextet Au19Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized and delocalized electronic states governs the stability and magnetic properties of Au19M clusters.
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页数：7
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