BONDING AND ELECTRONIC-PROPERTIES OF A MULTICOMPONENT FULLERENE C12B24N24 BY A NON-LOCAL-DENSITY-FUNCTIONAL CALCULATION

被引：35

作者：

KOBAYASHI, K

KURITA, N

机构：

[1] Energy Research Laboratory, Hitachi Ltd, Hitachi-shi, Ibaraki 319-12

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 23期

关键词：

D O I：

10.1103/PhysRevLett.70.3542

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The bond energy and electronic properties of a multicomponent fullerene C12B24N24 have been calculated by using a self-consistent field (SCF) molecular-orbital (MO) method based on the non-local-density-functional formalism. The structure of C12B24N24, which is optimized by a non-SCF-MO method with Harris functional approximation, is distorted by at most 5% from that of C60. The electrons of C12B24N24 are localized on the N atoms, so that the network of pi electrons of C60 is broken and the bond energy of C12B24N24 is about 0.7 eV/atom smaller than that of C60. The energy gaps between the highest-occupied MO and the lowest-unoccupied MO are 2.44 (C12B24N24) and 1.63 eV (C60).

引用

收藏

页码：3542 / 3544

页数：3

相关论文

共 18 条

[1] STABILITY AND STRUCTURE OF C12B24N24 - A HYBRID ANALOG OF BUCKMINSTERFULLERENE [J].

BOWSER, JR ;

JELSKI, DA ;

GEORGE, TF .

INORGANIC CHEMISTRY, 1992, 31 (02) :154-156

[2] 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

[3] REACTIVITY OF C60 IN PURE OXYGEN [J].

CHEN, HS ;

KORTAN, AR ;

HADDON, RC ;

KAPLAN, ML ;

CHEN, CH ;

MUJSCE, AM ;

CHOU, H ;

FLEMING, DA .

APPLIED PHYSICS LETTERS, 1991, 59 (23) :2956-2958

[4] DOPING BUCKY - FORMATION AND PROPERTIES OF BORON-DOPED BUCKMINSTERFULLERENE [J].

GUO, T ;

JIN, CM ;

SMALLEY, RE .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (13) :4948-4950

[5] SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].

HARRIS, J .

PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779

[6] FULLERENE TRIPLET-STATE PRODUCTION AND DECAY - R2PI PROBES OF C60 AND C70 IN A SUPERSONIC BEAM [J].

HAUFLER, RE ;

WANG, LS ;

CHIBANTE, LPF ;

JIN, CM ;

CONCEICAO, J ;

CHAI, Y ;

SMALLEY, RE .

CHEMICAL PHYSICS LETTERS, 1991, 179 (5-6) :449-454

[7] NONLOCAL-DENSITY-FUNCTIONAL BOND-ENERGY CALCULATIONS OF CAGE-SHAPED CARBON FULLERENES - C-32 AND C-60 [J].

KOBAYASHI, K ;

KURITA, N ;

KUMAHORA, H ;

TAGO, K ;

OZAWA, K .

PHYSICAL REVIEW B, 1992, 45 (23) :13690-13693

[8] MOLECULAR-STRUCTURES, BINDING-ENERGIES AND ELECTRONIC-PROPERTIES OF DOPYBALLS C59X (X = B, N AND S) [J].

KURITA, N ;

KOBAYASHI, K ;

KUMAHORA, H ;

TAGO, K ;

OZAWA, K .

CHEMICAL PHYSICS LETTERS, 1992, 198 (1-2) :95-99

[9] NONLOCAL DENSITY FUNCTIONAL CALCULATIONS OF BINDING-ENERGIES OF CARBON FULLERENES-CN, WITH N = 10, 12, 16, 20, 24, 28, 32, 36, 50, 60, 70, 80, 90, 100, 110 AND 120 [J].

KURITA, N ;

KOBAYASHI, K ;

KUMAHORA, H ;

TAGO, K ;

OZAWA, K .

CHEMICAL PHYSICS LETTERS, 1992, 188 (3-4) :181-186

[10]

KURITA N, IN PRESS