STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12

被引：76
|
作者：
CHEN, H
FEYEREISEN, M
LONG, XP
FITZGERALD, G
机构：
[1] Cray Research Inc., Eagan, MN 55121
来源：
PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 11期
关键词：
D O I：
10.1103/PhysRevLett.71.1732
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We investigate the stability, bonding, and geometric structure of recently discovered metallocarbohedrenes by the use of density-functional calculations. It is found that the previously proposed T(h) dodecahedron structure is dynamically unstable. Instead, a new, stable, and more strongly bound structure with D2d symmetry is found. We find strong interactions between C-C and strong Ti-C covalent bonding. The stability of the D2d structure has been verified by calculating vibrational frequencies. The infrared spectrum of the Zr8C12 cluster is predicted.
引用
收藏
页码：1732 / 1735
页数：4
相关论文
共 50 条
  • [41] Quantum-chemical modelling of the reaction of the metcar Ti8C12 with a chlorine molecule
    Sofronov A.A.
    Makurin Yu.N.
    Ivanovskii A.L.
    Theoretical and Experimental Chemistry, 2001, 37 (4) : 215 - 219
  • [42] 金属碳笼（Met-Cars）化学反应的理论研究Ⅱ.Ti8C12与H2O,C2H4生成Ti8C12（H2O）8和Ti8C12（C2H4）4反应的abinitio研究
    封继康
    葛茂发
    田维全
    李志儒
    黄旭日
    化学学报, 1998, (07) : 631 - 635
  • [43] STRUCTURE AND BONDING IN M8C12 CLUSTERS
    LIN, ZY
    HALL, MB
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (25) : 10054 - 10055
  • [44] TI8C-12 - A POLYTOPAL MOLECULE WITH 36 TI-C BONDS
    ROHMER, MM
    BENARD, M
    HENRIET, C
    BO, C
    POBLET, JM
    JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1993, (15) : 1182 - 1185
  • [45] Probing the electronic structure of metallocarbohedrenes: M8C12 (M=Ti, V, Cr, Zr, Nb)
    Li, S
    Wu, HB
    Wang, LS
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (32) : 7417 - 7422
  • [46] Ti8C12H8簇的理论研究
    黄旭日
    杨成
    孙家钟
    封继康
    葛茂发
    化学学报, 1997, (04) : 341 - 344
  • [47] Photoelectron spectroscopy of metallocarbohedrenes M8C12- (M=Ti, V, Cr, Zr, Nb).
    Li, S
    Wu, HB
    Li, X
    Ding, CF
    Wang, LS
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 358 - PHYS
  • [48] GAS-PHASE REACTIONS OF THE MET-CARS TI8C12+, NB8C12+, AND TI7NBC12+ WITH ACETONE AND METHYL-IODIDE
    DENG, HT
    GUO, BC
    KERNS, KP
    CASTLEMAN, AW
    JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (50): : 13373 - 13378
  • [49] “Met-Cars”外接氢化合物Ti8C12H4和Ti8C12H8的AbInitio研究
    崔勐
    封继康
    王素凡
    葛茂发
    孙家锺
    高等学校化学学报, 2000, (06) : 908 - 911
  • [50] INVESTIGATION OF TRANSFER-REACTIONS (C-12, BE-8) AND (C-12, BE-8)
    FLETCHER, NR
    CRAMER, JG
    WEIDINGE.
    ROSSNER, H
    EBERHARD, K
    MATHIAK, E
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1972, 17 (10): : 920 - &
12345