Citation: PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian. Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Physico-Chimica Sinica, ;2016, 32(10): 2495-2502. doi: 10.3866/PKU.WHXB201606295 shu

Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes

College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China

Received Date: 5 April 2016
Revised Date: 28 June 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (51473042).

Silicon bridge-tuned electronic structures and transport properties of polymetallocenes,[V(Cp)₂(SiH₂)_n]_m (n=1 (a), n=2 (b), n=3 (c); m=∞; Cp=cyclopentadienyl), are studied using the densityfunctional theory (DFT) and non-equilibrium Green's function (NEGF) methods. As the silicon bridge islengthened, the V-V ferromagnetic (FM) coupling is weakened, while the antiferromagnetic (AFM) coupling isstrengthened. Polymetallocenes a and b favor the FM ground state, while c prefers the AFM ground state. EachV atom in the FM state of a and b has a magnetic moment of ~3.0μ_B, three times larger than that in the Vbenzeneor V-cyclopentadiene multidecker complex. The transport properties of a-c are in good agreementwith their electronic structures. Their conductivities follow the sequence c > b > a. For a and b, the spin-downstate has slightly higher conductivity than the spin-up state. Polymetallocenes a and c can both display evidentnegative differential resistance (NDR) behavior, while b cannot. This difference may originate from theorientation of the two V(Cp)₂ units, which is V-shaped for a and c (odd number of SiH₂ units), leading to ioniclikeinter-quantum dot coupling, and parallel for b (even number of SiH₂ units), leading to covalent-like interquantumdot coupling. In addition, the conductivity of a-c is sensitive to the current direction because of theasymmetric coupling between the scattering region and two electrodes.
- Silicon bridge,
- Polymetallocene,
- Electronic structure,
- Transport property,
- Theoretical study
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
35. [35]
36. [36]
37. [37]
38. [38]
39. [39]
40. [40]
41. [41]
42. [42]
43. [43]
44. [44]
45. [45]
46. [46]
47. [47]
48. [48]
49. [49]
50. [50]
51. [51]
52. [52]
53. [53]
54. [54]
55. [55]
56. [56]
57. [57]
58. [58]
59. [59]
60. [60]
61. [61]
62. [62]
63. [63]
64. [64]
65. [65]
66. [66]
67. [67]
68. [68]
69. [69]
1. [1]
  Liu Lin , Zemin Sun , Huatian Chen , Lian Zhao , Mingyue Sun , Yitao Yang , Zhensheng Liao , Xinyu Wu , Xinxin Li , Cheng Tang . Recent Advances in Electrocatalytic Two-Electron Water Oxidation for Green H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(4): 2305019-0. doi: 10.3866/PKU.WHXB202305019
2. [2]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
3. [3]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
4. [4]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
5. [5]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
6. [6]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
7. [7]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
8. [8]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
9. [9]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
10. [10]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
11. [11]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
12. [12]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
13. [13]
  Wenxu Liu , Feng Han , Boxuan Wang , Huayi Liu , Xiaobin Gu , Xin Zhang , Yao Liu . Comprehensive Chemical Experiment: Design, Synthesis, and Photoelectronic Properties Study of Fully Non-Fused Ring Electron Acceptors. University Chemistry, 2025, 40(10): 263-275. doi: 10.12461/PKU.DXHX202412021
14. [14]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
15. [15]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
16. [16]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 2309027-0. doi: 10.3866/PKU.WHXB202309027
17. [17]
  Hongxia Yan , Rui Wu , Weixu Feng , Yan Zhao , Yi Yan . Innovation Inspired by Classical Chemistry: Luminescent Hyperbranched Polysiloxanes. University Chemistry, 2025, 40(4): 154-159. doi: 10.12461/PKU.DXHX202409010
18. [18]
  Zhi Dou , Huiyu Duan , Yixi Lin , Yinghui Xia , Mingbo Zheng , Zhenming Xu . High-Throughput Screening Lithium Alloy Phases and Investigation of Ion Transport for Solid Electrolyte Interphase Layer. Acta Physico-Chimica Sinica, 2024, 40(3): 2305039-0. doi: 10.3866/PKU.WHXB202305039
19. [19]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
20. [20]
  Wenke ZHENG , Ce LIU , Wei CHEN , Hongshan KE , Fanlong ZENG , Yibo LEI , Anyang LI , Wenyuan WANG . Synthesis and bonding analysis of low-coordinate Fe and Cr complexes with ultra-bulky silylamino groups. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1285-1293. doi: 10.11862/CJIC.20250095

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(509)
HTML views(27)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142