Aluminum Zintl anion moieties within sodium aluminum clusters

被引：41

作者：

Wang, Haopeng ^{[1
]}

Zhang, Xinxing ^{[1
]}

Ko, Yeon Jae ^{[1
]}

Grubisic, Andrej ^{[1
]}

Li, Xiang ^{[1
]}

Gantefoer, Gerd ^{[1
]}

Schnoeckel, Hansgeorg ^{[2
]}

Eichhorn, Bryan W. ^{[3
]}

Lee, Mal-Soon ^{[4
]}

Jena, P. ^{[4
]}

Kandalam, Anil K. ^{[5
]}

Kiran, Boggavarapu ^{[6
]}

Bowen, Kit H. ^{[1
]}

机构：

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

[2] Karlsruhe Inst Technol, Inst Inorgan Chem, D-76128 Karlsruhe, Germany

[3] Univ Maryland, Dept Chem, College Pk, MD 20742 USA

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

[5] West Chester Univ Penn, Dept Phys, W Chester, PA 19383 USA

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 05期

关键词：

ELECTRONIC SHELL STRUCTURE; PHOTOELECTRON-SPECTROSCOPY; CHEMISTRY; 1ST-PRINCIPLES; STABILITY; MOLECULE; ALLOYS; ION;

D O I：

10.1063/1.4862989

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：

Through a synergetic combination of anion photoelectron spectroscopy and density functional theory based calculations, we have established that aluminum moieties within selected sodium-aluminum clusters are Zintl anions. Sodium-aluminum cluster anions, NamAln-,were generated in a pulsed arc discharge source. After mass selection, their photoelectron spectra were measured by a magnetic bottle, electron energy analyzer. Calculations on a select sub-set of stoichiometries provided geometric structures and full charge analyses for both cluster anions and their neutral cluster counterparts, as well as photodetachment transition energies (stick spectra), and fragment molecular orbital based correlation diagrams. (C) 2014 AIP Publishing LLC.

引用

页数：12

共 58 条

[1] [Anonymous], 2013, Theoretical Chemistry
[2] Kohn-Sham density functional theory: Predicting and understanding chemistry
Bickelhaupt, FM
Baerends, EJ
[J]. REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15, 2000, 15 : 1 - 86
[3] STRUCTURAL PHASE-STABILITY OF B2 AND B32 INTERMETALLIC COMPOUNDS
CHRISTENSEN, NE
[J]. PHYSICAL REVIEW B, 1985, 32 (01): : 207 - 228
[4] POLYATOMIC ZINTL ANIONS OF THE POSTTRANSITION ELEMENTS
CORBETT, JD
[J]. CHEMICAL REVIEWS, 1985, 85 (05) : 383 - 397
[5] Endohedral stannaspherenes M@Sn12-:: A rich class of stable molecular cage clusters
Cui, Li-Feng
Huang, Xin
Wang, Lei-Ming
Li, Jun
Wang, Lai-Sheng
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (05) : 742 - 745
[6] Pb122-:: Plumbaspherene
Cui, Li-Feng
Huang, Xin
Wang, Lei-Ming
Li, Jun
Wang, Lai-Sheng
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (34) : 10169 - 10172
[7] Sn122-:: Stannaspherene
Cui, Li-Feng
Huang, Xin
Wang, Lei-Ming
Zubarev, Dmitry Yu.
Boldyrev, Alexander I.
Li, Jun
Wang, Lai-Sheng
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (26) : 8390 - 8391
[8] Density-functional investigation of the size dependence of the electronic structure of mixed aluminum-sodium clusters
Dhavale, A
Kanhere, DG
Blundell, SA
Zope, RR
[J]. PHYSICAL REVIEW B, 2002, 65 (08): : 854021 - 854029
[9] Towards a 32-electron principle:: Pu@Pb12 and related systems
Dognon, Jean-Pierre
Clavaguera, Carine
Pyykko, Pekka
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (09) : 1427 - 1430
[10] MOLECULAR CLUSTER STUDIES OF BINARY-ALLOYS - LIAL
ELLIS, DE
BENESH, GA
BYROM, E
[J]. PHYSICAL REVIEW B, 1977, 16 (08) : 3308 - 3313

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