First principles study of small cobalt clusters encapsulated in C60 and C82 spherical nanocages

被引：17

作者：

Javan, M. Bezi ^{[1
,2
]}

Tajabor, N. ^{[1
]}

Rezaee-Roknabadi, M. ^{[1
]}

Behdani, M. ^{[1
]}

机构：

[1] Ferdowsi Univ Mashhad, Dept Phys, Fac Sci, Mashhad, Iran

[2] Golestan Univ, Dept Phys, Fac Sci, Gorgan, Iran

来源：

APPLIED SURFACE SCIENCE | 2011年 / 257卷 / 17期

关键词：

Endohedral metallofullerenes; Encapsulation energy; Magnetic moment; MAGNETIC-PROPERTIES; ELECTRONIC-PROPERTIES; CO; EFFICIENT; IRON; ATOM;

D O I：

10.1016/j.apsusc.2011.03.132

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural, electronic and magnetic properties of the small Con clusters (n = 2-7) endohedrally doped in C-60 (Ih) and C-82 (C2v) fullerenes were investigated using ab initio calculations based on the density functional theory. It is found that the encapsulated Co-n clusters inside C-60 and C-82 cages are energetically favorable except for Co-7@C-60. The encapsulation does not change significantly the structure of the enclosed clusters, but the magnetic moment of the clusters reduces due to a stronger Co-C hybridization for the larger clusters. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：7586 / 7591

页数：6

共 42 条

[1] Surface-enhanced magnetism in nickel clusters [J].

Apsel, SE ;

Emmert, JW ;

Deng, J ;

Bloomfield, LA .

PHYSICAL REVIEW LETTERS, 1996, 76 (09) :1441-1444

[2] MAGNETISM FROM THE ATOM TO THE BULK IN IRON, COBALT, AND NICKEL CLUSTERS [J].

BILLAS, IML ;

CHATELAIN, A ;

DEHEER, WA .

SCIENCE, 1994, 265 (5179) :1682-1684

[3] MAGNETIC-MOMENTS OF IRON CLUSTERS WITH 25 TO 700 ATOMS AND THEIR DEPENDENCE ON TEMPERATURE [J].

BILLAS, IML ;

BECKER, JA ;

CHATELAIN, A ;

DEHEER, WA .

PHYSICAL REVIEW LETTERS, 1993, 71 (24) :4067-4070

[4] Experimental and computational studies of heterofullerenes [J].

Billas, IML ;

Branz, W ;

Malinowski, N ;

Tast, F ;

Heinebrodt, M ;

Martin, TP ;

Massobrio, C ;

Boero, M ;

Parrinello, M .

NANOSTRUCTURED MATERIALS, 1999, 12 (5-8) :1071-1076

[5] EXPERIMENTAL-OBSERVATION OF MAGNETISM IN RHODIUM CLUSTERS [J].

COX, AJ ;

LOUDERBACK, JG ;

BLOOMFIELD, LA .

PHYSICAL REVIEW LETTERS, 1993, 71 (06) :923-926

[6] MAGNETISM IN 4D-TRANSITION METAL-CLUSTERS [J].

COX, AJ ;

LOUDERBACK, JG ;

APSEL, SE ;

BLOOMFIELD, LA .

PHYSICAL REVIEW B, 1994, 49 (17) :12295-12298

[7] EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS [J].

DELLEY, B ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1949-1960

[8] MAGNETIC-PROPERTIES OF FREE COBALT AND GADOLINIUM CLUSTERS [J].

DOUGLASS, DC ;

COX, AJ ;

BUCHER, JP ;

BLOOMFIELD, LA .

PHYSICAL REVIEW B, 1993, 47 (19) :12874-12889

[9] SYMMETRY AND CLUSTER MAGNETISM [J].

DUNLAP, BI .

PHYSICAL REVIEW A, 1990, 41 (10) :5691-5694

[10]

FEY JL, 1997, J PHYS CHEM A, V101, P1836

← 1 2 3 4 5 →