AN ENDOHEDRAL METALLOCARBOHEDRENE C-AT-TI8C12

被引:21
作者
LOU, L [1 ]
NORDLANDER, P [1 ]
机构
[1] RICE UNIV,DEPT PHYS,HOUSTON,TX 77251
关键词
D O I
10.1016/0009-2614(94)00592-3
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
A 'metcar' molecule of twenty-one atoms, Ti8C13, is predicted to be a chemically stable, electronically closed-shell species in an endohedral form with one carbon atom inside a Ti8C12 cage of tetrahedral (T(d)) symmetry.
引用
收藏
页码:439 / 444
页数:6
相关论文
共 24 条
[1]   A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553
[2]   STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12 [J].
CHEN, H ;
FEYEREISEN, M ;
LONG, XP ;
FITZGERALD, G .
PHYSICAL REVIEW LETTERS, 1993, 71 (11) :1732-1735
[4]   ANALYTIC ENERGY DERIVATIVES IN THE NUMERICAL LOCAL-DENSITY-FUNCTIONAL APPROACH [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7245-7250
[5]   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
[6]   PREDICTED STRUCTURES FOR TI8C12 AND SI8C12 DODECAHEDRON MOLECULES [J].
GRIMES, RW ;
GALE, JD .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1992, (17) :1222-1224
[7]   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
[8]   TI8C12+-METALLO-CARBOHEDRENES - A NEW CLASS OF MOLECULAR CLUSTERS [J].
GUO, BC ;
KERNS, KP ;
CASTLEMAN, AW .
SCIENCE, 1992, 255 (5050) :1411-1413
[9]   ABINITIO THEORETICAL PREDICTIONS OF C28, C28H4, C28F4, (TI AT C28)H4, AND M AT C28 (M=MG, AL, SI, S, CA, SC, TI, GE, ZR, AND SN) [J].
GUO, T ;
SMALLEY, RE ;
SCUSERIA, GE .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) :352-359
[10]   URANIUM STABILIZATION OF C28 - A TETRAVALENT FULLERENE [J].
GUO, T ;
DIENER, MD ;
CHAI, Y ;
ALFORD, MJ ;
HAUFLER, RE ;
MCCLURE, SM ;
OHNO, T ;
WEAVER, JH ;
SCUSERIA, GE ;
SMALLEY, RE .
SCIENCE, 1992, 257 (5077) :1661-1664