Supporting Information Geometrical Structures and Electronic Properties of Ga 6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters Yanfei Hu 1,2, Guangfu Ji 1,*, Yachuan Yao 2, Jiaonan Yuan 3 and Weisen Xu 1 National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, China;
[email protected] (Y.H.);
[email protected] (W.X.) 2 School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong 643000, China;
[email protected] 3 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
[email protected] * Correspondence:
[email protected]; Tel.: +86-813-550-5296 1
Cartesian coordinates for the lowest-energy structures of Ga6 and Ga5X (X=B, C, N, O, F, Al, Si, P, S, Cl) clusters. Ga6 Ga
0.00000000
1.54089100
Ga
-1.33445100
Ga
0.00000000
Ga
-1.33445100
-0.77044500
Ga
1.33445100
-0.77044600
1.27868600
Ga
1.33445100
-0.77044600
-1.27868600
Ga
0.00000000
1.81807000
0.58270900
Ga
1.72106800
0.00000000
-1.73878800
Ga
0.00000000
0.00000000
2.38339000
Ga
0.00000000
-1.81807000
0.58270900
Ga
-1.72106800
0.00000000
-1.73878800
0.00000000
0.00000000
-0.44163100
Ga
-1.47979900
-1.49821900
0.00000000
Ga
2.13092600
0.41950100
Ga
0.04027100
-0.53711300
1.97829700
Ga
-0.73946300
2.10972700
0.00000000
Ga
0.04027100
-0.53711300
-1.97829700
C
0.04027100
0.22329100
0.00000000
Ga
0.00000000
1.41834500
-2.15198600
Ga
0.00000000
-1.41834500
-2.15198600
Ga
0.00000000
1.40263400
-0.77044500 1.54089100
1.27868600 1.27868600 -1.27868600 -1.27868600
Ga5B
B Ga5C
0.00000000
Ga5C
0.64615200 1
Ga
0.00000000
0.00000000
3.16739100
Ga
0.00000000
-1.40263400
0.64615200
N
0.00000000
0.00000000
-0.68962400
Ga
-1.43053400
1.66629300
0.00000000
Ga
0.31445000
-0.38014700
1.82450900
Ga
-1.52453000
-1.03929100
0.00000000
Ga
2.24501600
-0.07530000
0.00000000
Ga
0.31445000
-0.38014700
-1.82450900
O
0.31445000
0.80829600
0.00000000
Ga
0.04973400
-0.43776400
1.89657900
Ga
0.04973400
-0.43776400
-1.89657900
Ga
2.03758000
0.08007800
0.00000000
Ga
-1.65771400
Ga
0.04973400
Ga5O
Ga5F
F
-1.10246700 1.58018000
0.00000000 0.00000000
-1.82234200
1.09442400
0.00000000
Ga
-0.60482900
-1.14736900
1.33231100
Ga
1.70574700
-1.13350600
0.00000000
Ga
-0.60482900
1.41306900
-1.32617100
Ga
-0.60482900
-1.14736900
-1.33231100
Ga
-0.60482900
1.41306900
1.32617100
Al
1.70159200
1.43579200
0.00000000
Ga
0.58008100
-1.09678800
1.39246100
Ga
0.58008100
1.41596300
1.42178600
Ga
0.58008100
-1.09678800
-1.39246100
Ga
0.58008100
1.41596300
-1.42178600
Ga
-1.65924100
Ga5Al
Ga5Si
Si
-1.46382900
-1.17500200
0.00000000
1.18829900
0.00000000
-0.50624400
0.00000000
Ga5P Ga
-1.62383600
Ga
0.20388600
1.50914100
Ga
0.20388600
-1.20288500
1.60539100
Ga
0.20388600
1.50914100
-1.24487400
Ga
0.20388600
-1.20288500
-1.60539100
P
1.67047000
-0.21962300
0.00000000
1.24487400
Ga5S 2
Ga
0.20075400
-0.42633800
1.92064000
Ga
0.20075400
-2.26285800
0.00000000
Ga
-1.08658700
2.18629400
0.00000000
Ga
0.20075400
-0.42633800
-1.92064000
Ga
1.22871900
1.03004900
S
-1.44226600
-0.19531800
0.00000000 0.00000000
Ga5Cl Ga
0.12664400
1.58679200
0.00000000
Ga
0.12664400
-0.42103100
1.89187400
Ga
0.12664400
-0.42103100
-1.89187400
Ga
-1.32934700
-1.48192100
0.00000000
Ga
2.13998600
Cl
-2.17103900
0.13886400 1.09106800
0.00000000 0.00000000
40
pz
pz
25
35
py px
20
py px
30
s
s
25
HOMO
HOMO
15
10
20 15 10
5
5 0
0 1
2
3
Ga6
4
5
1
6
2
3
Ga5B
4
5
6
35
pz
pz
25
py
30
py
px
px 20
s
25
20
s
HOMO
HOMO
15
15
10
10 5
5 0
0 1
2
3
Ga5C
4
5
1
6
3
2
3
Ga5N
4
5
6
25
pz
30
pz
py
py
px
25
20
px
s
s
20
HOMO
HOMO
15
15
10
10 5
5
0
0
1
2
3
4
Ga5O
5
6
1
pz
18
py
22
px
20
s
18 16
12
14
HOMO
14
HOMO
3
Ga5F
4
5
6
24
20
16
2
10 8
pz py px s
12 10 8
6
6
4
4
2
2
0 1
2
3
Ga5Al
4
5
0
6
1
24
30
6
px
s
s
25
16 14
20
HOMO
HOMO
5
py
px
18
4
Ga5Si
pz
py
20
3
35
pz
22
2
12 10
15
8 10
6 4
5
2 0 1
2
3
Ga5P
4
5
0
6
1
4
2
3
Ga5S
4
5
6
25
18
pz
pz
py 20
py
16
px
px
s
14
s
12
15
LUMO
HOMO
10
10
8 6 4
5
2
0
0
1
2
3
Ga5Cl
4
5
6
1
45
2
3
Ga6
4
5
6
35
pz 40
pz
py
py
30
px
35
px
s
s
25
20
25
LUMO
LUMO
30
20
15
15 10
10 5
5 0
0
1
2
3
Ga5B
4
5
1
6
pz
60
py
3
Ga5C
4
5
6
pz
40
py
px
50
2
px
s
s 30
LUMO
LUMO
40
30
20
20 10
10
0
0
0
1
2
3
Ga5N
4
5
6
1
5
2
3
Ga5O
4
5
6
34
40
32
pz
pz
30
py
28
px
26 22
s
25
20 18
LUMO
LUMO
px
30
s
24
py
35
16 14
20 15
12 10
10
8 6
5
4 2
0
0 1
2
3
4
Ga5F
5
1
6
2
3
Ga5Al
4
5
6
40 32
pz
35
py px
30
30
pz
28
py
26
s
px
24
s
22
25
18
LUMO
LUMO
20
20 15
16 14 12 10
10
8 6
5
4 2
0 1
2
3
4
5
0
6
1
Ga5Si
3
Ga5P
4
5
6
30
45
pz
28
py
26
40 35
pz
24
py
22
px s
20
px
30
18
s 25
LUMO
LUMO
2
20
16 14 12 10
15
8 10
6 4
5
2 0
0 1
2
3
Ga5S
4
5
1
6
2
3
Ga5Cl
4
5
6
Figure S1. The orbital composition of HOMO and LUMO for Ga5X (X=B, C, N, O, F, Al, Si, P, S, Cl) clusters.
6
