PREDICTED STRUCTURES FOR TI8C12 AND SI8C12 DODECAHEDRON MOLECULES

被引:60
作者
GRIMES, RW
GALE, JD
机构
关键词
D O I
10.1039/c39920001222
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Quantum cluster calculations confirm the high stability of both M8C12 clusters, their equilibrium geometries being distorted dodecahedrons; the charge transfer within the two cluster types and the electronic structures are shown to be markedly different.
引用
收藏
页码:1222 / 1224
页数:3
相关论文
共 12 条
[1]   ADSORPTION OF CU AND AG ATOMS ON SI(111) SURFACES - LOCAL DENSITY FUNCTIONAL DETERMINATION OF GEOMETRIES AND ELECTRONIC-STRUCTURES [J].
CHOU, SH ;
FREEMAN, AJ ;
GRIGORAS, S ;
GENTLE, TM ;
DELLEY, B ;
WIMMER, E .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) :5177-5189
[2]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[3]   CALCULATED ELECTRON-DISTRIBUTION FOR TETRAFLUOROTEREPHTHALONITRILE (TFT) [J].
DELLEY, B .
CHEMICAL PHYSICS, 1986, 110 (2-3) :329-338
[4]   METALLO-CARBOHEDRENES [M8C12+ (M = V, ZR, HF, AND TI)] - A CLASS OF STABLE MOLECULAR CLUSTER IONS [J].
GUO, BC ;
WEI, S ;
PURNELL, J ;
BUZZA, S ;
CASTLEMAN, AW .
SCIENCE, 1992, 256 (5056) :515-516
[5]   TI8C12+-METALLO-CARBOHEDRENES - A NEW CLASS OF MOLECULAR CLUSTERS [J].
GUO, BC ;
KERNS, KP ;
CASTLEMAN, AW .
SCIENCE, 1992, 255 (5050) :1411-1413
[6]   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
[7]   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-+
[8]  
HUBER KP, 1979, MOL SPECTRA STRUCTUR, V4
[9]   ANALYTIC 2ND DERIVATIVES WITH MODEL POTENTIALS AT SCF AND MP2 LEVELS [J].
JAYATILAKA, D ;
AMOS, RD ;
KOGA, N .
CHEMICAL PHYSICS LETTERS, 1989, 163 (2-3) :151-156
[10]   A NOVEL FEC60 ADDUCT IN THE SOLID-STATE [J].
PRADEEP, T ;
KULKARNI, GU ;
KANNAN, KR ;
ROW, TNG ;
RAO, CNR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (06) :2272-2273