The Stability and Electronic Structure of Cu(200)/AuCu(200) Interface: An Insight from First-Principle Calculation
Abstract
:1. Introduction
2. Calculation Details
3. Results and Discussion
3.1. Bulk Properties
3.2. Surface Properties
3.3. Interface Properties
3.3.1. Atomic Structures
3.3.2. Adhesion Work and Interface Energy
3.4. Electronic Structures and Bond Characteristics
4. Conclusions
- (1)
- According to the layer spacing determination, the surface energies of the seven-layer Cu(200) surface and AuCu(200) surface were calculated to be 1.463 J/m2 and 1.081 J/m2, respectively.
- (2)
- The comparison of the adhesion work shows that the Long bridge has the largest adhesion work of 1.461 J/m2, which indicates that the interface model of the Long bridge is the most stable among the four interface stacking models. The order of the adhesion work of the four interface models is Long bridge > Short bridge = Hollow > Top site.
- (3)
- The interfacial energies of four interface models were calculated, in which Long bridge had the smallest interfacial energy of 1.083 J/m2. The order of the interfacial energy of the four interface models is Long bridge < Short bridge = Hollow < Top site.
- (4)
- Based on the results of electron difference density and density of states. For the Long bridge, it is known that the main bonding modes at the Cu(200)/AuCu(200) interfaces are Au-Cu covalent bonds and Cu-Cu covalent bonds.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Surface | Termination | Interlayer | Slab Thickness, n | |||
---|---|---|---|---|---|---|
3 | 5 | 7 | 9 | |||
Cu(200) | Cu | ∆12 | −2.37 | −3.17 | −2.81 | −2.75 |
∆23 | 0.42 | 0.79 | 0.72 | |||
∆34 | 0.52 | 0.45 | ||||
∆45 | 0.05 | |||||
AuCu(200) | Au | ∆12 | 0.94 | −1.07 | −1.33 | −1.04 |
∆23 | 2.29 | 2.37 | 2.4 | |||
∆34 | 0.31 | −0.12 | ||||
∆45 | 0.28 | |||||
Cu | ∆12 | −4.3 | −3.84 | −3.76 | −3.77 | |
∆23 | −0.42 | −0.73 | −1.19 | |||
∆34 | 0.41 | 0.71 | ||||
∆45 | 0.18 |
Stacking | UBRE | Fully Relaxed | |||
---|---|---|---|---|---|
d0 (Å) | Wad (J/m2) | d1 (Å) | Wad (J/m2) | γint (J/m2) | |
Top site | 2.445 | −0.127 | 2.495 | 0.359 | 2.184 |
Long bridge | 1.865 | 1.026 | 1.839 | 1.461 | 1.083 |
Short bridge | 2.166 | 0.435 | 2.207 | 0.887 | 1.657 |
Hollow | 2.166 | 0.437 | 2.207 | 0.886 | 1.657 |
Interface Type | Bond | Length (Å) | Population |
---|---|---|---|
Top site | Cu1-Cu2 | 2.495 | 0.25 |
Au1-Cu3 | 2.530 | 0.33 | |
Long bridge | Cu1-Cu2 (2) | 2.581 | 0.33 |
Au1-Cu3 (2) | 2.646 | 0.38 | |
Short bridge | Cu1-Cu3 | 2.575 | 0.22 |
Cu1-Cu2 | 2.575 | 0.22 | |
Au1-Cu3 | 2.608 | 0.26 | |
Au1-Cu2 | 2.608 | 0.26 | |
Hollow | Cu1-Cu2 | 2.575 | 0.22 |
Cu1-Cu3 | 2.575 | 0.22 | |
Au1-Cu2 | 2.608 | 0.26 | |
Au1-Cu3 | 2.608 | 0.26 |
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Li, Z.; Feng, J.; Wu, Z.; Pang, M.; Liu, D.; Yang, W.; Zhan, Y. The Stability and Electronic Structure of Cu(200)/AuCu(200) Interface: An Insight from First-Principle Calculation. Materials 2022, 15, 1506. https://doi.org/10.3390/ma15041506
Li Z, Feng J, Wu Z, Pang M, Liu D, Yang W, Zhan Y. The Stability and Electronic Structure of Cu(200)/AuCu(200) Interface: An Insight from First-Principle Calculation. Materials. 2022; 15(4):1506. https://doi.org/10.3390/ma15041506
Chicago/Turabian StyleLi, Zihao, Junli Feng, Zhangxi Wu, Mingjun Pang, Dong Liu, Wenchao Yang, and Yongzhong Zhan. 2022. "The Stability and Electronic Structure of Cu(200)/AuCu(200) Interface: An Insight from First-Principle Calculation" Materials 15, no. 4: 1506. https://doi.org/10.3390/ma15041506