Resilient aromaticity in lead-indium clusters

被引：10

作者：

Melko, Joshua J. ^{[1
]}

Ong, S. Vincent ^{[3
]}

Gupta, Ujjwal ^{[1
]}

Reveles, J. Ulises ^{[3
]}

D'Emidio, Jonathan ^{[2
]}

Khanna, Shiv N. ^{[3
]}

Castleman, A. W., Jr. ^{[1
,2
]}

机构：

[1] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

[3] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 500卷 / 4-6期

关键词：

MAIN-GROUP ELEMENTS; ASSEMBLED MATERIALS; JELLIUM MODEL; PSEUDOPOTENTIALS; STABILITY; MOLECULES; ENERGIES; BENZENE; SYSTEMS;

D O I：

10.1016/j.cplett.2010.10.007

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 electronic structure of two particularly stable lead-indium clusters, namely PbIn3- and Pb2In2, has been studied by photoelectron spectroscopy and first-principles electronic structure calculations. Our studies reveal an enhanced stability of both PbIn3- and Pb2In2 clusters that can be classified within 'allmetal aromaticity'. These clusters possess large gaps between the highest occupied and lowest unoccupied molecular orbitals (1.34 and 1.45 eV, respectively). Further, we show that despite the difference in electronegativities for lead and indium, the aromatic behavior is retained, and in the case of Pb2In2, aromaticity remains even after changes to the atomic arrangement of the planar cluster. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：196 / 201

页数：6

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