Table 2 Calculated distance between the nanowire and gas molecules, adsorption energy and relaxation time of the gas molecules.

From: Metallic one-dimensional heterostructure for gas molecule sensing

Nanowire

Adsorbed gas molecules

Position of the molecules

Distance between the nanowire and gas molecules (Å)

Adsorption energy (eV)

Relaxation time

Pd/Ge

CO2

1

2.79

− 0.18

1.0 × 103

2

2.62

− 0.20

2.2 × 103

O2

1

2.32

− 0.45

3.5 × 107

2

2.02

− 0.56

2.4 × 109

Pt/Ge

CO2

1

2.58

− 0.19

1.5 × 103

2

2.70

− 0.21

3.3 × 103

O2

1

2.08

− 0.50

2.4 × 108

2

1.99

− 0.51

3.6 × 108

Pd/Si

CO2

1

2.66

− 0.20

2.2 × 103

2

2.60

− 0.20

2.2 × 103

O2

1

2.10

− 0.65

7.9 × 1010

2

1.98

− 0.62

2.5 × 1010

Pt/Si

CO2

1

2.70

− 0.20

2.2 × 103

2

2.61

− 0.22

4.9 × 103

O2

1

2.30

− 0.43

1.6 × 107

2

1.99

− 0.57

3.6 × 109

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