Al13H-: Hydrogen atom site selectivity and the shell model

被引：22

作者：

Grubisic, A. ^{[1
,2
]}

Li, X. ^{[1
,2
]}

Stokes, S. T. ^{[1
,2
]}

Vetter, K. ^{[1
,2
]}

Gantefoer, G. F. ^{[1
,2
,6
]}

Bowen, K. H. ^{[1
,2
]}

Jena, P. ^{[3
]}

Kiran, B. ^{[4
]}

Burgert, R. ^{[5
]}

Schnoeckel, H. ^{[5
]}

机构：

[1] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

[2] Johns Hopkins Univ, Dept Mat Sci, Baltimore, MD 21218 USA

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

[4] McNeese State Univ, Dept Chem, Lake Charles, LA 70609 USA

[5] Karlsruhe Univ TH, Inst Inorgan Chem, D-76128 Karlsruhe, Germany

[6] Univ Konstanz, Dept Phys, D-78457 Constance, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 12期

关键词：

CLUSTERS; ALUMINUM; STABILITY; BEHAVIOR;

D O I：

10.1063/1.3234363

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：

Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H-. Photoelectron spectra revealed that Al13H- has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H. (C) 2009 American Institute of Physics. [doi:10.1063/1.3234363]

引用

页数：4

共 12 条

[1] Clusters of aluminium, a density functional study [J].

Ahlrichs, R ;

Elliott, SD .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (01) :13-21

[2]

[Anonymous], [No title captured]

[3] Experimental verification of the high stability of Al13H:: a building block of a new type of cluster material? [J].

Burkart, S ;

Blessing, N ;

Klipp, B ;

Müller, J ;

Ganteför, G ;

Seifert, G .

CHEMICAL PHYSICS LETTERS, 1999, 301 (5-6) :546-550

[4] Photoelectron spectroscopy of AlnD-2 (n=3-15):: Observation of chemisorption and physisorption of dideuterium on aluminum cluster anions -: art. no. 054308 [J].

Cui, LF ;

Li, X ;

Wang, LS .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (05) :1-5

[5]

GERHARDS M, 2002, J CHEM PHYS, V124

[6] Closo-alanes (Al4H4, AlnHn+2, 4≤n≤8):: A new chapter in aluminum hydride chemistry [J].

Grubisic, A. ;

Li, X. ;

Stokes, S. T. ;

Cordes, J. ;

Gantefoer, G. F. ;

Bowen, K. H. ;

Kiran, B. ;

Jena, P. ;

Burgert, R. ;

Schnoeckel, H. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (18) :5969-5975

[7] Magic rule for AlnHm magic clusters [J].

Kiran, B. ;

Jena, P. ;

Li, X. ;

Grubisic, A. ;

Stokes, S. T. ;

Gantefoer, G. F. ;

Bowen, K. H. ;

Burgert, R. ;

Schnoeckel, H. .

PHYSICAL REVIEW LETTERS, 2007, 98 (25)

[8] THERMAL METAL CLUSTER ANION REACTIONS - BEHAVIOR OF ALUMINUM CLUSTERS WITH OXYGEN [J].

LEUCHTNER, RE ;

HARMS, AC ;

CASTLEMAN, AW .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2753-2754

[9] Unexpected stability of Al4H6:: A borane analog? [J].

Li, X. ;

Grubisic, A. ;

Stokes, S. T. ;

Cordes, J. ;

Gantefoer, G. F. ;

Bowen, K. H. ;

Kiran, B. ;

Willis, M. ;

Jena, P. ;

Burgert, R. ;

Schnoeckel, H. .

SCIENCE, 2007, 315 (5810) :356-358

[10] AlH3 and Al2H6:: Magic clusters with unmagical properties [J].

Rao, BK ;

Jena, P ;

Burkart, S ;

Ganteför, G ;

Seifert, G .

PHYSICAL REVIEW LETTERS, 2001, 86 (04) :692-695

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