J. Mater. Sci. Technol. ›› 2017, Vol. 33 ›› Issue (7): 751-757.DOI: 10.1016/j.jmst.2016.08.020
• Orginal Article • Previous Articles Next Articles
Ali Muhammad1, Ni Zhenyi1, Cottenier Stefaan2, Liu Yong1, Pi Xiaodong1,*(), Yang Deren1
Received:
2016-05-13
Revised:
2016-08-03
Accepted:
2016-08-19
Online:
2017-07-20
Published:
2017-08-29
Contact:
Pi Xiaodong
About author:
These authors contributed equally to this work.
Ali Muhammad, Ni Zhenyi, Cottenier Stefaan, Liu Yong, Pi Xiaodong, Yang Deren. Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)[J]. J. Mater. Sci. Technol., 2017, 33(7): 751-757.
Fig. 1. Atomic structures of silicene and silicene oxides on Ag (111). (a) 3 × 3 silicene. 3 × 3 silicene oxides with (b) Oqb (an O atom bridges two neighboring Si atoms), (c) Odb (two O atoms oxidize each Si—Si bond at only one pair of opposite sides in a hexagonal ring), (d) Oobd (an O atom overbridges two Si atoms at both sides of silicene), (e) OobsT(an O atom overbridges two Si atoms only at the top side of silicene), (f) OobsB (an O atom overbridges two Si atoms only at the bottom side of silicene). Red, yellow and blue balls represent oxygen, silicon and silver atoms, respectively.
Fig. 2. Surface free energy (γ) as a function of oxygen chemical potential (μO) or oxygen pressure at 300 K. The total energy of one oxygen atom in an isolated molecule is indicated by the arrow.
Fig. 3. Band structures and density of states of (a) silicene, silicene oxides with (b) Oqb, (c) Odb, (d) Oobd, (e) OobsT, (f) OobsB on Ag(111), respectively.
Fig. 4. Charge density differences for (a) silicene and silicene oxides with (b) Oqb, (c) Odb, (d) Oobd, (e) OobsT, (f) OobsB on Ag(111). Red, blue and gray balls are oxygen, silicon and silver atoms, respectively. The yellow and cyan colors indicate charge accumulation and depletion, respectively.
Configuration | Formula | Charge state of Si | Si —Si (?) | Si —O (?) | ∠Si —Si —Si | ∠Si —O —Si | Charge transfer (e) |
---|---|---|---|---|---|---|---|
SiOqb | Si6O9 | +3 | 1.75-1.87 | 161.13 | 0.32a | ||
SiOdb | Si18O18 | +2 | 2.28-2.37 | 1.61-1.75 | 106.58-120.17 | 89.11-92.04 | 0.74a |
SiOobd | Si18O9 | +1 | 2.17-2.28 | 1.39-1.69 | 91.77-130.58 | 119.12-147.49 | 0.64a |
SiOobsT | Si18O9 | +1 | 2.19-2.41 | 1.47-1.72 | 109.62-114.27 | 81.75-126.95 | 0.45b |
SiOobsB | Si18O9 | +1 | 2.23-2.34 | 1.72-1.78 | 108.13-123.70 | 80.48 | 1.53a |
Table 1 Structural properties of silicene oxides on Ag(111)
Configuration | Formula | Charge state of Si | Si —Si (?) | Si —O (?) | ∠Si —Si —Si | ∠Si —O —Si | Charge transfer (e) |
---|---|---|---|---|---|---|---|
SiOqb | Si6O9 | +3 | 1.75-1.87 | 161.13 | 0.32a | ||
SiOdb | Si18O18 | +2 | 2.28-2.37 | 1.61-1.75 | 106.58-120.17 | 89.11-92.04 | 0.74a |
SiOobd | Si18O9 | +1 | 2.17-2.28 | 1.39-1.69 | 91.77-130.58 | 119.12-147.49 | 0.64a |
SiOobsT | Si18O9 | +1 | 2.19-2.41 | 1.47-1.72 | 109.62-114.27 | 81.75-126.95 | 0.45b |
SiOobsB | Si18O9 | +1 | 2.23-2.34 | 1.72-1.78 | 108.13-123.70 | 80.48 | 1.53a |
Fig. 5. Partial density of states (PDOS) of (a) silicene, silicene oxides with (b) Oqb, (c) Odb, (d) Oobd, (e) OobsT and (f) OobsB. All the structures are peeled off Ag(111).
|
[1] | Seung Woo Lee, Bongho Lee, Chaekyung Baik, Tae-Yang Kim, Chanho Pak. Multifunctional Ir-Ru alloy catalysts for reversal-tolerant anodes of polymer electrolyte membrane fuel cells [J]. J. Mater. Sci. Technol., 2021, 60(0): 105-112. |
[2] | Haoxuan Wang, Shouye Wang, Yejie Cao, Wen Liu, Yiguang Wang. Oxidation behaviors of (Hf0.25Zr0.25Ta0.25Nb0.25)C and (Hf0.25Zr0.25Ta0.25Nb0.25)C-SiC at 1300-1500 °C [J]. J. Mater. Sci. Technol., 2021, 60(0): 147-155. |
[3] | Dan Zhang, Qi Han, Kun Yu, Xiaopeng Lu, Ying Liu, Ze Lu, Qiang Wang. Antibacterial activities against Porphyromonas gingivalis and biological characteristics of copper-bearing PEO coatings on magnesium [J]. J. Mater. Sci. Technol., 2021, 61(0): 33-45. |
[4] | Kunming Pan, Yanping Yang, Shizhong Wei, Honghui Wu, Zhili Dong, Yuan Wu, Shuize Wang, Laiqi Zhang, Junping Lin, Xinping Mao. Oxidation behavior of Mo-Si-B alloys at medium-to-high temperatures [J]. J. Mater. Sci. Technol., 2021, 60(0): 113-127. |
[5] | Xiaohua Sha, Wen Yue, Haichao Zhang, Wenbo Qin, Dingshun She, Chengbiao Wang. Enhanced oxidation and graphitization resistance of polycrystalline diamond sintered with Ti-coated diamond powders [J]. J. Mater. Sci. Technol., 2020, 43(0): 64-73. |
[6] | Elham Gharibshahi, Brandon D. Young, Amar S. Bhalla, Ruyan Guo. Theory, simulation and experiment of optical properties of cobalt ferrite (CoFe2O4) nanoparticles [J]. J. Mater. Sci. Technol., 2020, 57(0): 180-187. |
[7] | H. Chen, A. Rushworth. Effects of oxide stringers on the β-phase depletion behaviour in thermally sprayed CoNiCrAlY coatings during isothermal oxidation [J]. J. Mater. Sci. Technol., 2020, 45(0): 108-116. |
[8] | Yuchen Liu, Yu Zhou, Dechang Jia, Juanli Zhao, Banghui Wang, Yuanyuan Cui, Qian Li, Bin Liu. Composition dependent intrinsic defect structures in ASnO3 (A = Ca, Sr, Ba) [J]. J. Mater. Sci. Technol., 2020, 42(0): 212-219. |
[9] | Yifei Xu, Lars P.H. Jeurgens, Peter Schützendübe, Shengli Zhu, Yuan Huang, Yongchang Liu, Zumin Wang. Effect of atomic structure on preferential oxidation of alloys: amorphous versus crystalline Cu-Zr [J]. J. Mater. Sci. Technol., 2020, 40(0): 128-134. |
[10] | Qi Wang, Wen Shi, Bo Zhu, Dang Sheng Su. An effective and green H2O2/H2O/O3 oxidation method for carbon nanotube to reinforce epoxy resin [J]. J. Mater. Sci. Technol., 2020, 40(0): 24-30. |
[11] | Lanlan Yang, Minghui Chen, Jinlong Wang, Yanxin Qiao, Pingyi Guo, Shenglong Zhu, Fuhui Wang. Microstructure and composition evolution of a single-crystal superalloy caused by elements interdiffusion with an overlay NiCrAlY coating on oxidation [J]. J. Mater. Sci. Technol., 2020, 45(0): 49-58. |
[12] | Yong-Xin Yang, Zhe Fang, Yi-Hao Liu, Ya-Chen Hou, Li-Guo Wang, Yi-Fan Zhou, Shi-Jie Zhu, Rong-Chang Zeng, Yu-Feng Zheng, Shao-Kang Guan. Biodegradation, hemocompatibility and covalent bonding mechanism of electrografting polyethylacrylate coating on Mg alloy for cardiovascular stent [J]. J. Mater. Sci. Technol., 2020, 46(0): 114-126. |
[13] | Jin Bai, Xiao Chen, Emilia Olsson, Huimin Wu, Shiquan Wang, Qiong Cai, Chuanqi Feng. Synthesis of Bi2S3/carbon nanocomposites as anode materials for lithium-ion batteries [J]. J. Mater. Sci. Technol., 2020, 50(0): 92-102. |
[14] | Yuecun Wang, Meng Li, Yueqing Yang, Xin’ai Zhao, Evan Ma, Zhiwei Shan. In-situ surface transformation of magnesium to protect against oxidation at elevated temperatures [J]. J. Mater. Sci. Technol., 2020, 44(0): 48-53. |
[15] | Jianlu Pei, Yefan Li, Chong Li, Zumin Wang, Yongchang Liu, Huijun Li. Microstructure-dependent oxidation behavior of Ni-Al single-crystal alloys [J]. J. Mater. Sci. Technol., 2020, 52(0): 162-171. |
Viewed | ||||||
Full text |
|
|||||
Abstract |
|
|||||