Planar tetracoordinate carbon in CE42- (E = Al-Tl) clusters

被引：62

作者：

Castro, Abril Carolina ^{[2
]}

Audiffred, Martha ^{[2
]}

Mercero, Jose M. ^{[3
]}

Ugalde, Jesus M. ^{[4
,5
]}

Mendez-Rojas, Miguel A. ^{[1
]}

Merino, Gabriel ^{[2
,4
,5
,6
]}

机构：

[1] Univ Americas Puebla, Dept Ciencias Quim Biol, Cholula, Mexico

[2] Univ Guanajuato, Guanajuato, Mexico

[3] Euskal Herriko Unibertsitatea UPV EHU, IZO SGI Sgiker, Donostia San Sebastian 20080, Euskadi, Spain

[4] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

[5] DIPC, Donostia San Sebastian 20080, Euskadi, Spain

[6] Basque Fdn Sci, Bilbao 48011, Euskadi, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 519-20卷

关键词：

PHOTOELECTRON-SPECTROSCOPY; AB-INITIO; MOLECULES; DESIGN; UNIT; HYDROCARBONS; COMPLEXES; ENERGIES; ELEMENTS; STARS;

D O I：

10.1016/j.cplett.2011.11.030

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：

The structures and bonding of the CE42 clusters (E = Al, Ga, In, Tl) have been theoretically studied via B3LYP/def2-TZVP computations. Total energies were recalculated at the CCSD(T)/def2-TZVPP//B3LYP/def2-TZVP level in order to corroborate the energy differences. Our computations show that all the CE42 and CE4Li clusters (E = Al, Ga, In, Tl) have a planar tetracoordinate carbon structure. Interestingly, while the most stable form of CAl4Li and CGa4Li is planar with coordination of Li+ to an edge of the CE42 fragment, for CIn4Li and CTl4Li the pyramidal structures with C-4v symmetry are the lowest-energy structures. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：29 / 33

页数：5

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