METALLOFULLERENES MC82 (M=SC, Y, AND LA) - A THEORETICAL-STUDY OF THE ELECTRONIC AND STRUCTURAL ASPECTS

被引：147

作者：

NAGASE, S

KOBAYASHI, K

机构：

[1] Department of Chemistry, Faculty of Education, Yokohama National University, Yokohama

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 214卷 / 01期

关键词：

D O I：

10.1016/0009-2614(93)85455-W

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：

In view of recent great interest in the electronic properties of metallofullerenes, ScC82, YC82, and LaC82 are investigated and compared by means of the molecular orbital calculations at the same level. Unlike the current interpretation based on the observed EPR date, it.is suggested that the Sc(3d(1)4s2) atom donates only its two 4s valence electrons to C82, leaving behind its 3d electron: the electronic state is formally described as Sc2+C822-. This trend is also suggested for YC82. On the other hand, the electronic state of LaC82 is describable as La3+C823-. Also discussed are the possible structural aspects.

引用

收藏

页码：57 / 63

页数：7

相关论文

共 34 条

[1] THE UNUSUAL ELECTRON-SPIN-RESONANCE OF FULLERENE C60.- [J].

ALLEMAND, PM ;

SRDANOV, G ;

KOCH, A ;

KHEMANI, K ;

WUDL, F ;

RUBIN, Y ;

DIEDERICH, F ;

ALVAREZ, MM ;

ANZ, SJ ;

WHETTEN, RL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (07) :2780-2781

[2] LA2C80 - A SOLUBLE DIMETALLOFULLERENE [J].

ALVAREZ, MM ;

GILLAN, EG ;

HOLCZER, K ;

KANER, RB ;

MIN, KS ;

WHETTEN, RL .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (26) :10561-10563

[3] ANAEROBIC SAMPLING AND CHARACTERIZATION OF LANTHANOFULLERENES - EXTRACTION OF LAC76 AND OTHER LAC(2N) [J].

BANDOW, S ;

KITAGAWA, H ;

MITANI, T ;

INOKUCHI, H ;

SAITO, Y ;

YAMAGUCHI, H ;

HAYASHI, N ;

SATO, H ;

SHINOHARA, H .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (24) :9609-9612

[4] FULLERENES WITH METALS INSIDE [J].

CHAI, Y ;

GUO, T ;

JIN, CM ;

HAUFLER, RE ;

CHIBANTE, LPF ;

FURE, J ;

WANG, LH ;

ALFORD, JM ;

SMALLEY, RE .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (20) :7564-7568

[5] CARBON CLUSTERS REVISITED - THE SPECIAL BEHAVIOR OF C-60 AND LARGE CARBON CLUSTERS [J].

COX, DM ;

REICHMANN, KC ;

KALDOR, A .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (03) :1588-1597

[6] C60LA - A DEFLATED SOCCER BALL [J].

COX, DM ;

TREVOR, DJ ;

REICHMANN, KC ;

KALDOR, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (09) :2457-2458

[7] MAGIC NUMBERS AND STABLE STRUCTURES FOR FULLERENES, FULLERIDES AND FULLERENIUM IONS [J].

FOWLER, PW ;

MANOLOPOULOS, DE .

NATURE, 1992, 355 (6359) :428-430

[8]

Frisch M. J, 1992, GAUSSIAN 92

[9] PRODUCTION, SPECTROSCOPY, AND ELECTRONIC-STRUCTURE OF SOLUBLE FULLERENE IONS [J].

GREANEY, MA ;

GORUN, SM .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (19) :7142-7144

[10] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384

← 1 2 3 4 →