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.

Table 1 Calculation conditions
itemdetail
Spreadsheet softwareQuantum ESPRESSO
PseudopotentialSi_pbe_gbrv_1.0.upf
C_pbe_gbrv_1.2.upf
H_pbe_gbrv_1.4.upf
Cutoff wave function40 Ry
Cutoff electron density200 Ry
k point3 x 3 x 1
Convergence threshold10-6 _
mixing parameter0.3
Atomic number46 atoms
Si: 40
C: 2, O: 4
CPUIntel ®  Xeon ®  CPU
E5-2666 v3 @ 2.90GHz
Number of cores36 core

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

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/