This section describes model creation and calculation results for calculating the surface adsorption of C 2 H 4 molecules on the surface of Si slabs .

Adsorption of ethylene on the silicon surface

This section describes model creation and calculation results for calculating the surface adsorption of C ₂ H ₄ molecules on the surface of Si slabs . First , I will explain how to create a model that combines the Si 100 slab and C ₂ H _{4 .}It can be created by using the Multi-Material 3D Editor after selecting the Si slab and C ₂ H _{4 .}

Fig. 1 C 2 H 4 is placed on the surface of Si 100 slab.

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Table 1 Calculation conditions

item	detail
Spreadsheet software	Quantum ESPRESSO
Pseudopotential	Si_pbe_gbrv_1.0.upf C_pbe_gbrv_1.2.upf H_pbe_gbrv_1.4.upf
Cutoff wave function	40 Ry
Cutoff electron density	200 Ry
k point	3 x 3 x 1
Convergence threshold	10-6 ^_
mixing parameter	0.3
Atomic number	46 atoms Si: 40 C: 2, O: 4
CPU	Intel ^® Xeon ^® CPU E5-2666 v3 @ 2.90GHz
Number of cores	36 core

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Fig. 2 Optimized structure with C 2 H 4 adsorbed on the surface of Si 100

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Shows the time and amount of time it took to optimize the structure. The calculation time is a little longer because the convergence threshold and mixing parameters are set for better accuracy, but there is almost no need to worry about resources because it is cloud compatible.

Table 2 Calculation time and calculation cost

itemvalueCalculation time10 h 18 m 28 s (3,7108 sec)Computation cost$ 7.42

* Calculation cost is the price when using the saving node in the Enterprise-Extra plan.

Original Source from: https://ctc-mi-solution.com/シリコン表面におけるエチレンの吸着/

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Adsorption of ethylene on the silicon surface

Table 1 Calculation conditions

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