Enhanced Stability by Three-Dimensional Aromaticity of Endohedrally Doped Clusters X10M0/- with X = Ge, Sn, Pb and M = Cu, Ag, Au

被引：41

作者：

Truong Ba Tai ^{[1
]}

Minh Tho Nguyen ^{[1
,2
]}

机构：

[1] Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium

[2] Inst Computat Sci & Technol HoChiMinhCity, Ho Chi Minh City, Vietnam

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 35期

关键词：

GERMANIUM CLUSTERS; SILICON CLUSTERS; BASIS-SETS; SI; ENCAPSULATION; POTENTIALS; ATOMS;

D O I：

10.1021/jp111324n

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 group 14 clusters encapsulated by coinage metals in neutral and anionic states X10M0/- (X = Ge, Sn, Pb and M = Cu, Ag, Au) are investigated using quantum chemical calculations with the DFT/B3LYP functional and coupled-cluster CCSD(T) theory. Addition of transition metals into the empty cages forms high symmetry endohedral structures, except for Ge10Ag0/-. In agreement with experiments available for X10Cu, the D-4d global minima of the anions are calculated to be magic clusters with large frontier orbital gaps, high vertical and adiabatic detachment energies, and large embedding energies and binding energies as compared to those of the empty cages X-10(2-). The enhanced stability of these magic clusters can be rationalized by the three-dimensional aromaticity.

引用

页码：9993 / 9999

页数：7

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