AB-INITIO SCF CALCULATIONS OF TI8C12(H2O)(8) AND TI8C12(C2H4)(4) - ANINVESTIGATION ON REACTIONS OF TITANIUM-CARBON CLUSTER

Authors
GE MF FENG JK TIAN WQ LI ZR HUANG XR SUN CC
Citation
Mf. Ge et al., AB-INITIO SCF CALCULATIONS OF TI8C12(H2O)(8) AND TI8C12(C2H4)(4) - ANINVESTIGATION ON REACTIONS OF TITANIUM-CARBON CLUSTER, Chemical physics letters, 282(1), 1998, pp. 54-58
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
282
Issue
1
Year of publication
1998
Pages
54 - 58
Database
ISI
SICI code
0009-2614(1998)282:1<54:ASCOTA>2.0.ZU;2-8
Abstract
The reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)(8) and T i8C12(C2H4)(4) were studied by using ab initio method. It was discover ed that the ligand field could induce the rearrangement of Ti8C12. Our calculated results suggested in Ti8C12(H2O)(8), electron transfer fro m H2O to Ti8C12 while in Ti8C12(C2H4)(4), from Ti8C12 to C2H4 and the energy decrease and stability increase in the formation of Ti8C12(H2O) (8) from Ti8C12(D-2h), while the case is opposite in formation of Ti8C 12(C2H4)(4). (C) 1998 Elsevier Science B.V.