Theoretical study of structures and dynamic properties of Sc3@C82

被引：20

作者：

Kobayashi, K ^{[1
]}

Nagase, S ^{[1
]}

机构：

[1] Tokyo Metropolitan Univ, Grad Sch Sci, Dept Chem, Hachioji, Tokyo 1920397, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00970-7

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：

To provide theoretical insight into the structures and properties of Sc-3@C-82, density functional calculations are carried out. The electronic structure is formally described as (Sc2+)(3)C-82(6-). The three Sc atoms are highly stabilized inside the C-82 cage, forming a triangle with long Sc-Sc distances which rotates rapidly. An interesting finding is that an unconventional C-82 cage violating the isolated pentagon rule is even more stable for Sc-3@C-82. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：45 / 51

页数：7

共 35 条

[1]

ACHIBA Y, 1995, MATER RES SOC SYMP P, V359, P3

[2] C-13 and La-139 NMR studies of La-2@C-80: First evidence for circular motion of metal atoms in endohedral dimetallofullerenes [J].

Akasaka, T ;

Nagase, S ;

Kobayashi, K ;

Walchli, M ;

Yamamoto, K ;

Funasaka, H ;

Kako, M ;

Hoshino, T ;

Erata, T .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (15) :1643-1645

[3] The voltammetry of Sc-3@C-82 [J].

Anderson, MR ;

Dorn, HC ;

Stevenson, S ;

Burbank, PM ;

Gibson, JR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (02) :437-438

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[7]

Fowler P.W., 2006, ATLAS FULLERENES

[8]

Frisch M.J., 1998, GAUSSIAN 98

[9]

HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448975, 10.1063/1.448799, 10.1063/1.448800]

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

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