Chem. J. Chinese Universities ›› 2016, Vol. 37 ›› Issue (10): 1840.doi: 10.7503/cjcu20160318
• Physical Chemistry • Previous Articles Next Articles
SUN Lin1, WANG Huaiqian1,2,*(), WU Meng3, LI Huifang1, LI Xiaoyi1, DU Dan1, SHA Rui1
Received:
2016-05-09
Online:
2016-10-10
Published:
2016-09-20
Contact:
WANG Huaiqian
E-mail:hqwang@hqu.edu.cn
Supported by:
CLC Number:
TrendMD:
SUN Lin, WANG Huaiqian, WU Meng, LI Huifang, LI Xiaoyi, DU Dan, SHA Rui. Theoretical Studies on the Structure Stability and Magnetic Properties of SnnSm(n=1—9) Clusters†[J]. Chem. J. Chinese Universities, 2016, 37(10): 1840.
Structure | Eb/eV | Structure | Eb/eV | ||||
---|---|---|---|---|---|---|---|
B3LYP/SDD | CCSD(T)/cc-pVTZ-PP | Expt.[ | B3LYP/SDD | CCSD(T)/cc-pVTZ-PP | Expt.[ | ||
Sn2 | 0.88 | 1.07 | 0.94 | Sn7 | 2.09 | 2.48 | 2.37 |
Sn3 | 1.41 | 1.50 | 1.65 | Sn8 | 2.04 | ||
Sn4 | 1.80 | 1.98 | 1.94 | Sn9 | 2.08 | ||
Sn5 | 1.88 | 2.15 | 2.11 | Sn10 | 2.15 | ||
Sn6 | 1.99 | 2.34 | 2.28 |
Table 1 Average binding energies of the Snn(n=2—10)
Structure | Eb/eV | Structure | Eb/eV | ||||
---|---|---|---|---|---|---|---|
B3LYP/SDD | CCSD(T)/cc-pVTZ-PP | Expt.[ | B3LYP/SDD | CCSD(T)/cc-pVTZ-PP | Expt.[ | ||
Sn2 | 0.88 | 1.07 | 0.94 | Sn7 | 2.09 | 2.48 | 2.37 |
Sn3 | 1.41 | 1.50 | 1.65 | Sn8 | 2.04 | ||
Sn4 | 1.80 | 1.98 | 1.94 | Sn9 | 2.08 | ||
Sn5 | 1.88 | 2.15 | 2.11 | Sn10 | 2.15 | ||
Sn6 | 1.99 | 2.34 | 2.28 |
Structure | Valence electron configuration |
---|---|
SnSm | 6s1.204f6.005d0.186p0.06 |
Sn2Sm | 5p0.036s0.714f5.985d0.466p0.03 |
Sn3Sm | 6s0.664f5.995d0.406p0.06 |
Sn4Sm | 6s0.434f5.995d0.586p0.09 |
Sn5Sm | 6s0.494f5.995d0.576p0.087p0.02 |
Sn6Sm | 6s0.354f5.995d0.806p0.146d0.017p0.03 |
Sn7Sm | 4f5.995d0.716p0.037s0.287p0.08 |
Sn8Sm | 6s0.384f5.995d0.776p0.166d0.017p0.13 |
Sn9Sm | 4f5.985d0.766p0.056d0.017p0.048s0.29 |
Table 2 Valence electron configuration of Sm atom in the SnnSm(n=1—9) cluster
Structure | Valence electron configuration |
---|---|
SnSm | 6s1.204f6.005d0.186p0.06 |
Sn2Sm | 5p0.036s0.714f5.985d0.466p0.03 |
Sn3Sm | 6s0.664f5.995d0.406p0.06 |
Sn4Sm | 6s0.434f5.995d0.586p0.09 |
Sn5Sm | 6s0.494f5.995d0.576p0.087p0.02 |
Sn6Sm | 6s0.354f5.995d0.806p0.146d0.017p0.03 |
Sn7Sm | 4f5.995d0.716p0.037s0.287p0.08 |
Sn8Sm | 6s0.384f5.995d0.776p0.166d0.017p0.13 |
Sn9Sm | 4f5.985d0.766p0.056d0.017p0.048s0.29 |
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