Unconventional cage structures of endohedral metallofullerenes

被引：70

作者：

Nagase, S ^{[1
]}

Kobayashi, K

Akasaka, T

机构：

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

[2] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 461卷

关键词：

endohedral metallofullerene; violation of the isolated pentagon rule; heptagon-containing structure; metal-doped heterofullerene;

D O I：

10.1016/S0166-1280(98)00465-5

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：

New structures are reported for endohedral metallofullerenes. Through theoretical calculations of Ca@C(72), Ca@C(74), and Sc(2)@C(74), it is found that unconventional cage structures are significantly stabilized by endohedral metal-doping, which violate the isolated pentagon rule or contain heptagonal rings. It is expected that these unconventional structures will extend and enrich the research area of endohedral metallofullerenes. Also reported is a new endohedral metallofullerene La(2)@C(79)N with a heteroatom incorporated in the cage. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：97 / 104

页数：8

共 47 条

[1]

Achiba Y, 1996, NATO ADV SCI I E-APP, V316, P139

[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]

AKASAKA T, UNPUB J AM CHEM SOC

[4] AZA-DIHYDRO[60]FULLERENE IN THE GAS-PHASE - A MASS-SPECTROMETRIC AND QUANTUMCHEMICAL STUDY [J].

AVERDUNG, J ;

LUFTMANN, H ;

SCHLACHTER, I ;

MATTAY, J .

TETRAHEDRON, 1995, 51 (25) :6977-6982

[5] C-62: Theoretical evidence for a nonclassical fullerene with a heptagonal ring [J].

Ayuela, A ;

Fowler, PW ;

Mitchell, D ;

Schmidt, R ;

Seifert, G ;

Zerbetto, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (39) :15634-15636

[6] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS [J].

BADER, RFW .

CHEMICAL REVIEWS, 1991, 91 (05) :893-928

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

BECKE, AD .

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

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

BECKE, AD .

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

[9] Fullerene carbon resonance assignments through N-15-C-13 coupling constants and location of the sp(3) carbon atoms of (C59N)(2) [J].

BellaviaLund, C ;

KeshavarzK, M ;

Collins, T ;

Wudl, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (34) :8101-8102

[10] 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

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