高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (9): 1976.doi: 10.7503/cjcu20180218
收稿日期:
2018-03-19
出版日期:
2018-07-30
发布日期:
2018-07-30
作者简介:
联系人简介: 王怀谦, 男, 博士, 副教授, 主要从事纳米团簇与光电子能谱研究. E-mail:
基金资助:
JIANG Xianming, WANG Huaiqian*(), CAO Yu, SUN Zhihui, CAO Yufang, WU Weibin
Received:
2018-03-19
Online:
2018-07-30
Published:
2018-07-30
Contact:
WANG Huaiqian
E-mail:hqwang@hqu.edu.cn
Supported by:
摘要:
采用随机踢球模型结合密度泛函理论, 在PBEPBE/RE/SDD/Si/6-311+G(d)水平下研究了中性和阴性的硅基稀土掺杂团簇MS
中图分类号:
TrendMD:
蒋贤明, 王怀谦, 曹宇, 孙之惠, 曹玉芳, 吴伟宾. 硅基稀土掺杂团簇MS
JIANG Xianming,WANG Huaiqian,CAO Yu,SUN Zhihui,CAO Yufang,WU Weibin. Structure Prediction and Photoelectron Spectroscopy Study of Rare Earth-doped Silicon-based Clusters of MS
Cluster | Isomer | SM | Sym | Eb/eV | Ed/eV | Egap/eV |
---|---|---|---|---|---|---|
Si7 | Ⅰ | 1 | D5h | 3.56 | — | 2.16 |
S | Ⅰ | 2 | D5h | 3.65 | — | 0.59 |
Si8 | Ⅴ | 1 | C2v | 3.45 | — | 1.11 |
S | Ⅴ | 2 | Td | 3.64 | — | 0.46 |
EuSi7 | c | 8 | C1 | 3.32 | 1.65 | 1.13 |
EuS | a | 9 | Cs | 3.51 | 2.51 | 0.25 |
SmSi7 | c | 7 | C1 | 3.36 | 1.97 | 0.40 |
SmS | a | 6 | Cs | 3.56 | 2.94 | 0.30 |
YbSi7 | c | 1 | C1 | 3.20 | 2.25 | 0.90 |
YbS | a | 2 | Cs | 3.47 | 2.20 | 0.36 |
Table 1 Symmetry type(Sym), spin multiplicity(SM), binding energy(Eb) per atom, doping energy(Ed) per atom and HOMO-LUMO energy gap(Egap) of the lowest-energy structures of both pure Sinq(n=7,8; q=0, -1) clusters and RE-doped MSiq7(M=Eu, Sm, Yb; q=0, -1) clusters
Cluster | Isomer | SM | Sym | Eb/eV | Ed/eV | Egap/eV |
---|---|---|---|---|---|---|
Si7 | Ⅰ | 1 | D5h | 3.56 | — | 2.16 |
S | Ⅰ | 2 | D5h | 3.65 | — | 0.59 |
Si8 | Ⅴ | 1 | C2v | 3.45 | — | 1.11 |
S | Ⅴ | 2 | Td | 3.64 | — | 0.46 |
EuSi7 | c | 8 | C1 | 3.32 | 1.65 | 1.13 |
EuS | a | 9 | Cs | 3.51 | 2.51 | 0.25 |
SmSi7 | c | 7 | C1 | 3.36 | 1.97 | 0.40 |
SmS | a | 6 | Cs | 3.56 | 2.94 | 0.30 |
YbSi7 | c | 1 | C1 | 3.20 | 2.25 | 0.90 |
YbS | a | 2 | Cs | 3.47 | 2.20 | 0.36 |
Cluster | Isomer | Calculated | Experimental[ | ||
---|---|---|---|---|---|
ADE | VDE | ADE | VDE | ||
a | 1.62 | 1.98 | 1.69±0.1 | 1.88 | |
b | 1.62 | 2.01 | |||
c | 1.20 | 1.57 | |||
d | 1.41 | 1.96 | |||
SmS | a | 1.64 | 1.97 | 1.66±0.1 | 1.88 |
b | 1.60 | 1.95 | |||
d | 1.72 | 2.03 | |||
c | 1.21 | 1.69 | |||
YbS | a | 1.75 | 1.98 | 1.88±0.1 | 2.03 |
c | 1.45 | 1.95 | |||
d | 1.65 | 2.01 | |||
b | 1.80 | 2.07 | |||
e | 1.89 | 2.25 | |||
f | 2.03 | 2.26 |
Table 2 Experimentally measured adiabatic and vertical detachment energies(ADEs and VDEs) from the photoelectron spectra compared to the calculated ground state or low-lying anion state ADEs and VDEs of RE-doped MSiq7(M=Eu, Sm, Yb; q=0, -1) clusters
Cluster | Isomer | Calculated | Experimental[ | ||
---|---|---|---|---|---|
ADE | VDE | ADE | VDE | ||
a | 1.62 | 1.98 | 1.69±0.1 | 1.88 | |
b | 1.62 | 2.01 | |||
c | 1.20 | 1.57 | |||
d | 1.41 | 1.96 | |||
SmS | a | 1.64 | 1.97 | 1.66±0.1 | 1.88 |
b | 1.60 | 1.95 | |||
d | 1.72 | 2.03 | |||
c | 1.21 | 1.69 | |||
YbS | a | 1.75 | 1.98 | 1.88±0.1 | 2.03 |
c | 1.45 | 1.95 | |||
d | 1.65 | 2.01 | |||
b | 1.80 | 2.07 | |||
e | 1.89 | 2.25 | |||
f | 2.03 | 2.26 |
Cluster | Isomer | Sym | ΔE/eV | Cluster | Isomer | Sym | ΔE/eV | ||||
---|---|---|---|---|---|---|---|---|---|---|---|
PBEPBE | B3LYP | BPW91 | PBEPBE | B3LYP | BPW91 | ||||||
EuSi7 | c | C1 | 0 | 0 | 0 | EuS | a | Cs | 0 | 0.14 | 0 |
d | Cs | 0.33 | 0.28 | 0.32 | b | Cs | 0.05 | 0 | 0.01 | ||
a | Cs | 0.36 | 0.42 | 0.37 | c | C1 | 0.06 | 0.02 | 0.03 | ||
b | Cs | 0.41 | 0.31 | 0.38 | d | Cs | 0.12 | 0.24 | 0.10 | ||
g | Cs | 0.65 | 0.94 | 0.64 | e | C2v | 0.30 | 0.41 | 0.29 | ||
f | C3v | 0.74 | 0.61 | 0.70 | f | C3v | 0.32 | 0.46 | 0.28 | ||
e | C2v | 0.78 | 0.87 | 0.78 | g | Cs | 0.44 | 0.59 | 0.42 | ||
h | Cs | 1.44 | 1.00 | 1.03 | h | Cs | 0.46 | 0.44 | 0.42 | ||
k | Cs | 1.45 | 1.34 | 1.39 | i | Cs | 1.07 | 1.19 | 1.05 | ||
Cluster | Isomer | Sym | ΔE/eV | Cluster | Isomer | Sym | ΔE/eV | ||||
PBEPBE | B3LYP | BPW91 | PBEPBE | B3LYP | BPW91 | ||||||
i | Cs | 1.90 | 0.82 | 1.87 | j | Cs | 1.15 | 0.96 | 1.07 | ||
j | Cs | 1.93 | 1.69 | 1.86 | k | Cs | 1.24 | 1.20 | 1.16 | ||
l | Cs | 2.39 | 2.07 | 2.28 | l | Cs | 2.20 | 1.67 | 1.98 | ||
SmSi7 | c | C1 | 0 | 0 | 0 | SmS | a | Cs | 0 | 0.09 | 0 |
a | Cs | 0.28 | 0.30 | 0.23 | b | Cs | 0.10 | 0.81 | 0.01 | ||
d | Cs | 0.28 | 0.27 | 0.20 | d | Cs | 0.15 | 0.08 | 0.14 | ||
b | Cs | 0.34 | 0.23 | 0.15 | c | C1 | 0.27 | 0 | 0.25 | ||
g | Cs | 0.61 | 0.52 | 0.40 | g | Cs | 0.40 | 0.41 | 0.39 | ||
f | C3v | 0.64 | 0.49 | 0.66 | f | C3v | 0.49 | 0.27 | 0.40 | ||
j | Cs | 0.68 | 1.66 | 1.30 | e | C2v | 1.14 | 1.07 | 1.09 | ||
e | C2v | 0.77 | 0.89 | 0.85 | k | Cs | 1.31 | 1.53 | 1.61 | ||
k | Cs | 1.50 | 1.85 | 1.92 | h | Cs | 1.40 | 1.25 | 1.34 | ||
i | C3v | 1.71 | 1.77 | 1.83 | j | Cs | 1.75 | 1.88 | 1.67 | ||
h | Cs | 2.38 | 1.93 | 1.67 | i | C3v | 1.77 | 1.68 | 1.72 | ||
l | Cs | 2.61 | 2.55 | 2.34 | l | Cs | 1.81 | 1.34 | 1.78 | ||
YbSi7 | c | C1 | 0 | 0 | 0 | YbS | a | Cs | 0 | 0.13 | 0 |
d | Cs | 0.22 | 0.03 | 0.02 | c | Cs | 0.02 | 0.06 | 0 | ||
a | Cs | 0.29 | 0.09 | 0.10 | d | Cs | 0.04 | 0.14 | 0.03 | ||
b | Cs | 0.40 | 0.21 | 0.18 | b | Cs | 0.07 | 0 | 0.02 | ||
g | Cs | 0.66 | 0.46 | 0.45 | e | C2v | 0.29 | 0.39 | 0.27 | ||
e | C2v | 0.71 | 0.51 | 0.51 | f | C3v | 0.29 | 0.16 | 0.24 | ||
f | C3v | 0.85 | 0.66 | 0.61 | i | C2v | 0.31 | 0.50 | 0.30 | ||
i | C2v | 0.96 | 0.76 | 0.76 | h | Cs | 0.41 | 0.37 | 0.36 | ||
h | Cs | 0.99 | 0.79 | 0.76 | g | Cs | 0.43 | 0.56 | 0.41 | ||
k | Cs | 1.53 | 1.33 | 1.27 | j | Cs | 1.13 | 0.90 | 1.04 | ||
j | Cs | 1.90 | 1.70 | 1.64 | k | Cs | 1.25 | 1.19 | 1.18 | ||
l | Cs | 2.40 | 2.24 | 2.19 | l | Cs | 1.66 | 1.26 | 1.31 |
Table 3 Relative energies for selected low-lying isomers of MSiq7(M=Eu, Sm, Yb; q=0, -1) with different density functional methods
Cluster | Isomer | Sym | ΔE/eV | Cluster | Isomer | Sym | ΔE/eV | ||||
---|---|---|---|---|---|---|---|---|---|---|---|
PBEPBE | B3LYP | BPW91 | PBEPBE | B3LYP | BPW91 | ||||||
EuSi7 | c | C1 | 0 | 0 | 0 | EuS | a | Cs | 0 | 0.14 | 0 |
d | Cs | 0.33 | 0.28 | 0.32 | b | Cs | 0.05 | 0 | 0.01 | ||
a | Cs | 0.36 | 0.42 | 0.37 | c | C1 | 0.06 | 0.02 | 0.03 | ||
b | Cs | 0.41 | 0.31 | 0.38 | d | Cs | 0.12 | 0.24 | 0.10 | ||
g | Cs | 0.65 | 0.94 | 0.64 | e | C2v | 0.30 | 0.41 | 0.29 | ||
f | C3v | 0.74 | 0.61 | 0.70 | f | C3v | 0.32 | 0.46 | 0.28 | ||
e | C2v | 0.78 | 0.87 | 0.78 | g | Cs | 0.44 | 0.59 | 0.42 | ||
h | Cs | 1.44 | 1.00 | 1.03 | h | Cs | 0.46 | 0.44 | 0.42 | ||
k | Cs | 1.45 | 1.34 | 1.39 | i | Cs | 1.07 | 1.19 | 1.05 | ||
Cluster | Isomer | Sym | ΔE/eV | Cluster | Isomer | Sym | ΔE/eV | ||||
PBEPBE | B3LYP | BPW91 | PBEPBE | B3LYP | BPW91 | ||||||
i | Cs | 1.90 | 0.82 | 1.87 | j | Cs | 1.15 | 0.96 | 1.07 | ||
j | Cs | 1.93 | 1.69 | 1.86 | k | Cs | 1.24 | 1.20 | 1.16 | ||
l | Cs | 2.39 | 2.07 | 2.28 | l | Cs | 2.20 | 1.67 | 1.98 | ||
SmSi7 | c | C1 | 0 | 0 | 0 | SmS | a | Cs | 0 | 0.09 | 0 |
a | Cs | 0.28 | 0.30 | 0.23 | b | Cs | 0.10 | 0.81 | 0.01 | ||
d | Cs | 0.28 | 0.27 | 0.20 | d | Cs | 0.15 | 0.08 | 0.14 | ||
b | Cs | 0.34 | 0.23 | 0.15 | c | C1 | 0.27 | 0 | 0.25 | ||
g | Cs | 0.61 | 0.52 | 0.40 | g | Cs | 0.40 | 0.41 | 0.39 | ||
f | C3v | 0.64 | 0.49 | 0.66 | f | C3v | 0.49 | 0.27 | 0.40 | ||
j | Cs | 0.68 | 1.66 | 1.30 | e | C2v | 1.14 | 1.07 | 1.09 | ||
e | C2v | 0.77 | 0.89 | 0.85 | k | Cs | 1.31 | 1.53 | 1.61 | ||
k | Cs | 1.50 | 1.85 | 1.92 | h | Cs | 1.40 | 1.25 | 1.34 | ||
i | C3v | 1.71 | 1.77 | 1.83 | j | Cs | 1.75 | 1.88 | 1.67 | ||
h | Cs | 2.38 | 1.93 | 1.67 | i | C3v | 1.77 | 1.68 | 1.72 | ||
l | Cs | 2.61 | 2.55 | 2.34 | l | Cs | 1.81 | 1.34 | 1.78 | ||
YbSi7 | c | C1 | 0 | 0 | 0 | YbS | a | Cs | 0 | 0.13 | 0 |
d | Cs | 0.22 | 0.03 | 0.02 | c | Cs | 0.02 | 0.06 | 0 | ||
a | Cs | 0.29 | 0.09 | 0.10 | d | Cs | 0.04 | 0.14 | 0.03 | ||
b | Cs | 0.40 | 0.21 | 0.18 | b | Cs | 0.07 | 0 | 0.02 | ||
g | Cs | 0.66 | 0.46 | 0.45 | e | C2v | 0.29 | 0.39 | 0.27 | ||
e | C2v | 0.71 | 0.51 | 0.51 | f | C3v | 0.29 | 0.16 | 0.24 | ||
f | C3v | 0.85 | 0.66 | 0.61 | i | C2v | 0.31 | 0.50 | 0.30 | ||
i | C2v | 0.96 | 0.76 | 0.76 | h | Cs | 0.41 | 0.37 | 0.36 | ||
h | Cs | 0.99 | 0.79 | 0.76 | g | Cs | 0.43 | 0.56 | 0.41 | ||
k | Cs | 1.53 | 1.33 | 1.27 | j | Cs | 1.13 | 0.90 | 1.04 | ||
j | Cs | 1.90 | 1.70 | 1.64 | k | Cs | 1.25 | 1.19 | 1.18 | ||
l | Cs | 2.40 | 2.24 | 2.19 | l | Cs | 1.66 | 1.26 | 1.31 |
Fig.1 Structures of the lower-lying isomers for pure Siq7/8(q=0, -1) clusters(Ⅰ—Ⅳ for Siq7; Ⅴ—Ⅹ for Siq8) and RE-doped MSiq7(M=Eu, Sm, Yb; q=0, -1) clusters(a—l) at the PBEPBE/RE/SDD/Si/6-311+G(d) level of theoryThe dark gray spheres stand for silicon atoms and the cyan ones for RE atoms.
Fig.2 Relative energies and simulated photoelectron spectra for the lowest-lying isomers of MSi7-[M=Eu(A1—A4), Sm(B1—B4), Yb(C1—C4)] clusters (A1), (B1), (C1) Isomer a; (A2), (B2), (C4) isomer b; (A3), (B4), (C2) isomer c; (A4), (B3), (C3) isomer d.
Cluster | Isomer | State | RE | Si-1 | Si-2 | Si-3 | Si-4 | Si-5 | Si-6 | Si-7 |
---|---|---|---|---|---|---|---|---|---|---|
EuSi7 | c | 8A | 0.96 | -0.05 | -0.24 | -0.46 | 0.08 | 0.03 | -0.26 | -0.05 |
a | 9A | 0.44 | 0.03 | -0.37 | -0.17 | -0.30 | -0.17 | -0.30 | -0.16 | |
SmSi7 | c | 7A | 0.95 | -0.05 | -0.24 | -0.45 | 0.08 | 0.03 | -0.26 | -0.06 |
SmS | a | 6A | 0.38 | 0.03 | -0.34 | -0.19 | -0.28 | -0.20 | -0.28 | -0.12 |
YbSi7 | c | 1A | 0.88 | -0.04 | -0.24 | -0.46 | 0.11 | 0.04 | -0.23 | -0.06 |
YbS | a | 2A" | 0.37 | 0.04 | -0.28 | -0.38 | -0.17 | -0.13 | -0.17 | -0.28 |
Table 4 Population of the natural charges and the electronic state of the lowest-energy RE-doped MSiq7(M=Eu, Sm, Yb; q=0, -1) clusters
Cluster | Isomer | State | RE | Si-1 | Si-2 | Si-3 | Si-4 | Si-5 | Si-6 | Si-7 |
---|---|---|---|---|---|---|---|---|---|---|
EuSi7 | c | 8A | 0.96 | -0.05 | -0.24 | -0.46 | 0.08 | 0.03 | -0.26 | -0.05 |
a | 9A | 0.44 | 0.03 | -0.37 | -0.17 | -0.30 | -0.17 | -0.30 | -0.16 | |
SmSi7 | c | 7A | 0.95 | -0.05 | -0.24 | -0.45 | 0.08 | 0.03 | -0.26 | -0.06 |
SmS | a | 6A | 0.38 | 0.03 | -0.34 | -0.19 | -0.28 | -0.20 | -0.28 | -0.12 |
YbSi7 | c | 1A | 0.88 | -0.04 | -0.24 | -0.46 | 0.11 | 0.04 | -0.23 | -0.06 |
YbS | a | 2A" | 0.37 | 0.04 | -0.28 | -0.38 | -0.17 | -0.13 | -0.17 | -0.28 |
Cluster | Valence electron configuration | RE Moment/μB | Molecule/μB | ||||||
---|---|---|---|---|---|---|---|---|---|
Charge/e | 6s | 4f | 5d | 6p | 6d | Total | |||
EuSi7 | 6s0.394f6.975d0.606p0.096d0.01 | 0.96 | 0.04 | 6.95 | 0.08 | 0.01 | 0.01 | 7.09 | 7 |
EuS | 6s0.474f6.925d1.026p0.196d0.01 | 0.44 | 0.05 | 6.90 | 0.28 | 0.02 | 0 | 7.25 | 8 |
SmSi7 | 6s0.384f5.965d0.656p0.096d0.01 | 0.95 | 0.03 | 5.94 | 0.08 | 0 | 0.01 | 6.06 | 6 |
SmS | 6s0.484f5.785d1.206p0.196d0.01 | 0.38 | 0.03 | 5.74 | -0.02 | 0 | 0 | 5.75 | 5 |
YbSi7 | 6s0.554f13.945d0.486p0.156d0.01 | 0.88 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
YbS | 6s0.604f13.855d0.886p0.316d0.02 | 0.37 | 0 | 0.08 | 0.12 | 0.01 | 0 | 0.21 | 1 |
Table 5 Natural electron configuration, charge, magnetic moment of 6s, 4f, 5d, 6p and 6d states of M atom with M = Eu, Sm, Yb, along with total magnetic moment of the ground state structure of MSiq7(M=Eu, Sm, Yb; q=0, -1) clusters
Cluster | Valence electron configuration | RE Moment/μB | Molecule/μB | ||||||
---|---|---|---|---|---|---|---|---|---|
Charge/e | 6s | 4f | 5d | 6p | 6d | Total | |||
EuSi7 | 6s0.394f6.975d0.606p0.096d0.01 | 0.96 | 0.04 | 6.95 | 0.08 | 0.01 | 0.01 | 7.09 | 7 |
EuS | 6s0.474f6.925d1.026p0.196d0.01 | 0.44 | 0.05 | 6.90 | 0.28 | 0.02 | 0 | 7.25 | 8 |
SmSi7 | 6s0.384f5.965d0.656p0.096d0.01 | 0.95 | 0.03 | 5.94 | 0.08 | 0 | 0.01 | 6.06 | 6 |
SmS | 6s0.484f5.785d1.206p0.196d0.01 | 0.38 | 0.03 | 5.74 | -0.02 | 0 | 0 | 5.75 | 5 |
YbSi7 | 6s0.554f13.945d0.486p0.156d0.01 | 0.88 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
YbS | 6s0.604f13.855d0.886p0.316d0.02 | 0.37 | 0 | 0.08 | 0.12 | 0.01 | 0 | 0.21 | 1 |
[1] | Jing Q., Ge G. X., Cao H. B., Huang X. C., Liu X. Y., Yan H. X., Acta Phys. -Chim. Sin., 2010, 26(9), 2510—2514 |
(井群, 葛桂贤, 曹海宾, 黄旭初, 刘效勇, 闫红霞. 物理化学学报, 2010, 26(9), 2510—2514) | |
[2] | Chen L., Xu C., Zhang X. F., Acta Phys. Sin., 2009, 58(3), 1603—1607 |
(陈亮, 徐灿, 张小芳. 物理学报, 2009, 58(3), 1603—1607) | |
[3] | Lu Z. H., Cao J. X., Chin. Phys. B, 2008, 17(9), 3336—3342 |
[4] | Zhang C. R., Chen Y. H., Wang D. B., Wu Y. Z., Chen H. S., Chin. Phys. B, 2008, 17(8), 2938—2950 |
[5] | Tekin A., Hartke B., Phys. Chem. Chem. Phys ., 2004, 6, 503—509 |
[6] | Wales D. J., Waterworth M. C., J. Chem. Soc. Faraday Trans., 1992, 88(23), 3409—3417 |
[7] | Lyon J. T., Gruene P., Fielicke A., Meijer G., Janssens E., Claes P., Lievens P., J. Am. Chem. Soc., 2009, 131, 1115—1121 |
[8] | Hiura H., Miyazaki T., Kanayama T., Phys. Rev. Lett., 2001, 86, 1733—1736 |
[9] | Kumar V., Comput. Mater. Sci., 2006, 36, 1—11 |
[10] | Koyasu K., Atobe J., Furuse S., Nakajima A., J. Chem. Phys., 2008, 129, 214301 |
[11] | Kumar V., Kawazoe Y., Phys. Rev. Lett., 2001, 87, 045503 |
[12] | Kumar V., Eur. Phys. J. D, 2003, 24, 227—232 |
[13] | Kumar V., Comput. Mater. Sci., 2004, 30, 260—268 |
[14] | Beck S. M., J. Chem. Phys., 1989, 90, 6306—6312 |
[15] | Ohara M., Koyasu K., Nakajima A., Kaya K., Chem. Phys. Lett., 2003, 371, 490—497 |
[16] | Ohara M., Miyajima K., Pramann A., Nakajima A., Kaya K., J. Phys. Chem. A, 2002, 106, 3702—3705 |
[17] | Manzoor D., Krishnamurty S., Pal S., J. Phys. Chem. C, 2014, 118, 7501—7507 |
[18] | Kumar V., Briere T., Kawazoe Y., Phys. Rev. B: Condens. Matter Mater. Phys., 2003, 68, 1—9 |
[19] | Hang T. D., Nguyen H. T., Nguyen M. T., J. Phys. Chem. C, 2016, 120, 10442—10451 |
[20] | Wang H. Q., Li H. F., RSC Adv., 2014, 4, 29782—29793 |
[21] | Wang J., Zhao J., Ma L., Wang B., Wang G., Phys. Lett. A, 2007, 367, 335—344 |
[22] | Guo L., Zhao G., Gu Y., Liu X., Zeng Z., Phys. Rev. B: Condens. Matter Mater. Phys., 2008, 77, 2—9 |
[23] | Li J., Wang G., Yao C., Mu Y., Wan J., Han M., J. Chem. Phys., 2009, 130, 164514 |
[24] | Khanna S. N., Rao B. K., Jena P., Phys. Rev. Lett., 2002, 89, 016803 |
[25] | Hang T. D., Hung H. M., Nguyen M. T., Phys. Chem. Chem. Phys., 2016, 18, 31054—31063 |
[26] | Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery J. A. Jr., Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J. E., Hratchian H. P., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dapprich S., Daniels A. D., Strain M. C., Farkas O., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Ortiz J. V., Cui Q., Baboul A. G., Clifford S., Cioslowski J., Stefanov B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Gonzalez C., Pople J. A., Gaussian 09, Revision C. 01, Gaussian Inc., Wallingford CT, 2010 |
[27] | Bera P. P., Sattelmeyer K. W., Saunders M., Schaefer III H. F., Schleyer P. R., J. Chem. A, 2006, 110(13), 4287—4290 |
[28] | Wang H. Q., Li H. F., Kuang X. Y., Phys. Chem. Chem. Phys., 2012, 14, 5272—2583 |
[29] | Wang H. Q., Li H. F., J. Chem. Phys., 2012, 137, 164304 |
[30] | Wang H. Q., Li H. F., Chem. Phys. Lett., 2012, 554, 231—235 |
[31] | Wang H. Q., Li H. F., Wang J. X., Kuang X. Y., J. Mol. Model., 2012, 18, 2993—3001 |
[32] | Li H. F., Wang H. Q., R. Soc. Open Sci., 2018, 5, 171019 |
[33] | Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77, 3865—3868 |
[34] | Cao X., Dolg M., J. Mol. Struct.: Theochem., 2002, 581, 139—147 |
[35] | Dolg M., Stoll H., Preuss H., J. Chem. Phys., 1989, 90, 1730—1734 |
[36] | Paduani C., Jena P., J. Nano Res., 2012, 14, 1035 |
[37] | Grubisic A., Yeon J. K., Wang H., Bowen K. H., J. Am. Chem. Soc., 2009, 131, 10783—10790 |
[38] | Tozer D. J., Handy N. C., J. Chem. Phys., 1998, 109, 10180—10189 |
[39] | Bai H., Zhai H. J., Li S. D., Wang L. S., Phys. Chem. Chem. Phys., 2013, 15, 9646—9653 |
[40] | Li W. L., Romanescu C., Piazza Z. A., Wang L. S., Phys. Chem. Chem. Phys., 2012, 14, 13663—13669 |
[41] | Galeev T. R., Ivanov A. S., Romanescu C., Li W. L., Bozhenko K. V., Wang L. S., Boldyrev A. I., Phys. Chem. Chem. Phys., 2011, 13, 8805—8810 |
[42] | Zhai H. J., Chen W. J., Huang X., Wang L. S., RSC Adv., 2012, 2, 2707—2712 |
[43] | Liu H. T., Wang Y. L., Xiong X. G., Dau P. D., Piazza Z. A., Huang D. L., Xu C. Q., Li J., Wang L. S., Chem. Sci., 2012, 3, 3286—3295 |
[44] | Pal R., Wang L. M., Huang W., Wang L. S., Zeng X. C., J. Am. Chem. Soc., 2009, 131, 3396—3404 |
[45] | Zhai H. J., Wang B., Huang X., Wang L. S., J. Phys. Chem. A, 2009, 113, 3866—3875 |
[46] | Zhai H. J., Averkiev B. B., Yu D., Wang L. S., Boldyrev A. I., Angew. Chem., Int. Ed., 2007, 46, 4277—4280 |
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