We measured the photoelectron spectra of AlnC4− (n=2-4) clusters by using size-selected anion photoelectron spectroscopy. The structures of AlnC4−/0 (n = 2–4) clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra. It is found that the most stable structure of Al2C4− anion is a C2v symmetry planar structure with two Al atoms interacting with two C2 units. In addition, Al2C4− anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C4 chain, which is slightly higher in energy than the planar structure. The most stable structure of neutral Al2C4 has a D∞h symmetry linear structure. The most stable structure of Al3C4− anion is a planar structure with three Al atoms interacting with two C2 units. Whereas neutral Al3C4 cluster has a C2v symmetric V-shaped bent structure. The global minima structures of both Al4C4− and neutral Al4C4 are C2h symmetry planar structures with four Al atoms interacting with the ends of two C2 units. Adaptive natural density partitioning analyses of AlnC4− (n=2−4) clusters show that the interactions between the Al atoms and C2 units have both σ and π characters.
References
[1]
Y.
Li
, Y.
Liao
, P.
Schleyer
, and Z.
Chen
, Nanoscale
6
, 10784
(2014
).[2]
H.
Yang
, Y.
Zhang
, and H.
Chen
, J. Chem. Phys.
141
, 064302
(2014
).[3]
D.
Sundaram
, V.
Yang
, and R. A.
Yetter
, Prog. Energy Combust. Sci.
61
, 293
(2017
).[4]
X.
Tang
, J. B.
DeLisio
, S.
Alnemrat
, Z.
Hicks
, L.
Stevens
, C. A.
Stoltz
, J. P.
Hooper
, B. W.
Eichhorn
, M. R.
Zachariah
, K. H.
Bowen
, and D. H.
Mayo
, Inorg. Chem.
57
, 8181
(2018
).[5]
J.
Dai
, X.
Wu
, J.
Yang
, and X. C.
Zeng
, J. Phys. Chem. Lett.
5
, 2058
(2014
).[6]
R.
Hoffmann
, R. W.
Alder
, and J. C. F.
Wilcox
, J. Am. Chem. Soc.
92
, 4992
(1970
).[7]
P. v. R.
Schleyer
and A. I.
Boldyrev
, J. Chem. Soc. Chem. Commun.
21
, 1536
(1991
).[8]
X.
Li
, H. F.
Zhang
, L. S.
Wang
, G. D.
Geske
, and A. I.
Bodyrev
, Angew. Chem. Int. Ed.
39
, 3630
(2000
).[9]
L. S.
Wang
, A. I.
Boldyrev
, X.
Li
, and J.
Simons
, J. Am. Chem. Soc.
122
, 7681
(2000
).[10]
L. M.
Yang
, Y. H.
Ding
, and C. C.
Sun
, J. Am. Chem. Soc.
129
, 658
(2007
).[11]
G.
Merino
, M. A. Mendez
Rojas
, A.
Vela
, and T.
Heine
, J. Comput. Chem.
28
, 362
(2007
).[12]
J.
Xu
, X.
Zhang
, S.
Yu
, Y. H.
Ding
, and K. H.
Bowen
, J. Phys. Chem. Lett.
8
, 2263
(2017
).[13]
V. Vassilev
Galindo
, S.
Pan
, K. J.
Donald
, and G.
Merino
, Nat. Rev. Chem.
2
, 0114
(2018
).[14]
L. M.
Yang
, E.
Ganz
, Z.
Chen
, Z. X.
Wang
, and P.
Schleyer
, Angew. Chem. Int. Ed.
54
, 9468
(2015
).[15]
Y. B.
Wu
, J. L.
Jiang
, H. G.
Lu
, Z. X.
Wang
, N. Perez
Peralta
, R.
Islas
, M.
Contreras
, G.
Merino
, J. I.
Wu
, and P.
Schleyer
, Chem. Eur. J.
17
, 714
(2011
).[16]
C. J.
Zhang
, H. G.
Xu
, X. L.
Xu
, and W. J.
Zheng
, J. Phys. Chem. A
125
, 302
(2021
).[17]
S. N.
Khanna
and P.
Jena
, Phys. Rev. Lett.
69
, 1664
(1992
).[18]
X. G.
Gong
and V. V.
Kumar
, Phys. Rev. Lett.
70
, 2078
(1993
).[19]
A. P.
Seitsonen
, K.
Laasonen
, R. M.
Nieminen
, and M. L.
Klein
, J. Chem. Phys.
103
, 8075
(1995
).[20]
B. J.
Irving
and F. Y.
Naumkin
, J. Chem. Phys.
141
, 131102
(2014
).[21]
F. Y.
Naumkin
, J. Phys. Chem. A
125
, 5738
(2021
).[22]
A.
Largo
, P.
Redondo
, and C.
Barrientos
, J. Phys. Chem. A
106
, 4217
(2002
).[23]
F. Y.
Naumkin
, J. Phys. Chem. A
112
, 4660
(2008
).[24]
B. J.
Irving
and F. Y.
Naumkin
, Phys. Chem. Chem. Phys.
16
, 7697
(2014
).[25]
N.
Du
, H.
Yang
, and H.
Chen
, J. Phys. Chem. A
121
, 4009
(2017
).[26]
B. I.
Loukhovitski
, A. S.
Sharipov
, and A. M.
Starik
, J. Phys. Chem. A
119
, 1369
(2015
).[27]
Y.
Pei
, W.
An
, K.
Ito
, P. v. R.
Schleyer
, and X. C.
Zeng
, J. Am. Chem. Soc.
130
, 10394
(2008
).[28]
Y. B.
Wu
, H. G.
Lu
, S. D.
Li
, and Z. X.
Wang
, J. Phys. Chem. A
113
, 3395
(2009
).[29]
Y. B.
Wu
, J. L.
Jiang
, H.
Li
, Z.
Chen
, and Z. X.
Wang
, Phys. Chem. Chem. Phys.
12
, 58
(2010
).[30]
Y. B.
Wu
, Z. X.
Li
, X. H.
Pu
, and Z. X.
Wang
, J. Phys. Chem. C
115
, 13187
(2011
).[31]
A. I.
Boldyrev
, J.
Simons
, X.
Li
, W.
Chen
, and L. S.
Wang
, J. Chem. Phys.
110
, 8980
(1999
).[32]
X.
Li
, L.
Wang
, A. I.
Boldyrev
, and J.
Simons
, J. Am. Chem. Soc.
121
, 6033
(1999
).[33]
A. I.
Boldyrev
, J.
Simons
, X.
Li
, and L. S.
Wang
, J. Chem. Phys.
111
, 4993
(1999
).[34]
A. I.
Boldyrev
, J.
Simons
, X.
Li
, and L. S.
Wang
, J. Am. Chem. Soc.
121
, 10193
(1999
).[35]
X.
Li
, L. S.
Wang
, N. A.
Cannon
, and A. I.
Boldyrev
, J. Chem. Phys.
113
, 2671
(2000
).[36]
X.
Li
, L. S.
Wang
, N. A.
Cannon
, and A. I.
Boldyrev
, J. Chem. Phys.
116
, 1330
(2002
).[37]
B. K.
Rao
and P.
Jena
, J. Chem. Phys.
115
, 778
(2001
).[38]
X.
Li
and L. S.
Wang
, Phys. Rev. B
65
, 153404
(2002
).[39]
S. F.
Li
and X. G.
Gong
, Phys. Rev. B
70
, 075404
(2004
).[40]
B. J.
Irving
and F. Y.
Naumkin
, ChemPhysChem
16
, 233
(2015
).[41]
K.
Tsuruoka
, K.
Koyasu
, S.
Hirabayashi
, M.
Ichihashi
, and T.
Tsukuda
, J. Phys. Chem. C
122
, 8341
(2018
).[42]
C. J.
Zhang
, P.
Wang
, X. L.
Xu
, H. G.
Xu
, and W. J.
Zheng
, Phys. Chem. Chem. Phys.
23
, 1967
(2021
).[43]
B. D.
Leskiw
and A. W.
Castleman
Jr., Chem. Phys. Lett.
316
, 31
(2000
).[44]
J.
Zhao
, B.
Liu
, H.
Zhai
, R.
Zhou
, G.
Ni
, and Z.
Xu
, Solid State Commun.
122
, 543
(2002
).[45]
J. U.
Reveles
, S. N.
Khanna
, P. J.
Roach
, and A. W.
Castleman
Jr., Proc. Natl. Acad. Sci. USA
103
, 18405
(2006
).[46]
F.
Dong
, S.
Heinbuch
, Y.
Xie
, J. J.
Rocca
, and E. R.
Bernstein
, Phys. Chem. Chem. Phys.
12
, 2569
(2010
).[47]
H. G.
Xu
, Z. G.
Zhang
, Y.
Feng
, J. Y.
Yuan
, Y. C.
Zhao
, and W. J.
Zheng
, Chem. Phys. Lett.
487
, 204
(2010
).[48]
J.
Lv
, Y.
Wang
, L.
Zhu
, and Y.
Ma
, J. Chem. Phys.
137
, 084104
(2012
).[49]
B.
Gao
, P.
Gao
, S.
Lu
, J.
Lv
, Y.
Wang
, and Y.
Ma
, Sci. Bull.
64
, 301
(2019
).[50]
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
, G. E.
Scuseria
, M. A.
Robb
, J. R.
Cheeseman
, G.
Scalmani
, V.
Barone
, B.
Mennucci
, G. A.
Petersson
, H.
Nakatsuji
, M.
Caricato
, X.
Li
, H. P.
Hratchian
, A. F.
Izmaylov
, J.
Bloino
, G.
Zheng
, J. L.
Sonnenberg
, M.
Hada
, M.
Ehara
, K.
Toyota
, R.
Fukuda
, J.
Hasegawa
, M.
Ishida
, T.
Nakajima
, Y.
Honda
, O.
Kitao
, H.
Nakai
, T.
Vreven
, J. A.
Montgomery
, J. E.
Peralta
, F.
Ogliaro
, M.
Bearpark
, J. J.
Heyd
, E.
Brothers
, K. N.
Kudin
, V. N.
Staroverov
, T.
Keith
, R.
Kobayashi
, J.
Normand
, K.
Raghavachari
, A.
Rendell
, J. C.
Burant
, S. S.
Iyengar
, J.
Tomasi
, M.
Cossi
, N.
Rega
, J. M.
Millam
, M.
Klene
, J. E.
Knox
, J. B.
Cross
, V.
Bakken
, C.
Adamo
, J.
Jaramillo
, R.
Gomperts
, R. E.
Stratmann
, O.
Yazyev
, A. J.
Austin
, R.
Cammi
, C.
Pomelli
, J. W.
Ochterski
, R. L.
Martin
, K.
Morokuma
, V. G.
Zakrzewski
, G. A.
Voth
, P.
Salvador
, J. J.
Dannenberg
, S.
Dapprich
, A. D.
Daniels
, O.
Farkas
, J. B.
Foresman
, J. V.
Ortiz
, J.
Cioslowski
, and D. J.
Fox
, Gaussian 09, Revision E. 01
, Wallingford, CT
: Gaussian Inc
., (2013
).[51]
C.
Lee
, W.
Yang
, and R. G.
Parr
, Phys. Rev. B
37
, 785
(1988
).[52]
A. D.
Becke
, J. Chem. Phys.
98
, 5648
(1993
).[53]
A. D.
McLean
and G. S.
Chandler
, J. Chem. Phys.
72
, 5639
(1980
).[54]
M. M.
Francl
, W. J.
Pietro
, W. J.
Hehre
, J. S.
Binkley
, M. S.
Gordon
, D. J.
DeFrees
, and J. A.
Pople
, J. Chem. Phys.
77
, 3654
(1982
).[55]
G. D.
Purvis
and R. J.
Bartlett
, J. Chem. Phys.
76
, 1910
(1982
).[56]
G. E.
Scuseria
and H. F.
Schaefer
, J. Chem. Phys.
90
, 3700
(1989
).[57]
T. H.
Dunning
, J. Chem. Phys.
90
, 1007
(1989
).[58]
R. A.
Kendall
, T. H.
Dunning
, and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).[59]
A. K.
Wilson
, D. E.
Woon
, K. A.
Peterson
, and T. H.
Dunning
, J. Chem. Phys.
110
, 7667
(1999
).[60]
E. D.
Glendening
, C. R.
Landis
, and F.
Weinhold
, WIREs Comput. Mol. Sci.
2
, 1
(2011
).[61]
D. Y.
Zubarev
and A. I.
Boldyrev
, Phys. Chem. Chem. Phys.
10
, 5207
(2008
).[62]
T.
Lu
and F.
Chen
, J. Comput. Chem.
33
, 580
(2012
).[63]
T.
Koopmans
, Physica
1
, 104
(1934
).[64]
D. J.
Tozer
and N. C.
Handy
, J. Chem. Phys.
109
, 10180
(1998
).[65]
A. E.
Reed
, R. B.
Weinstock
, and F.
Weinhold
, J. Chem. Phys.
83
, 735
(1985
).[66]
I.
Mayer
, Chem. Phys. Lett.
97
, 270
(1983
).
This content is only available via PDF.
© 2021 Chinese Physical Society.
2021
Chinese Physical Society
You do not currently have access to this content.
