Density functional theory investigation on the interaction of F2 with (4,0) SWCNT and X-doped (4,0) SWCNT for gas sensor application (X = B, S, Si, N, and Al)

被引：6

作者：

Mubarok, Fikri Akbar ^{[1
]}

Sari, Harsiwi Candra ^{[1
]}

Firdaus, Mohammad ^{[2
]}

Pratiwi, Winda Eka ^{[2
]}

Ivansyah, Atthar Luqman ^{[1
,3
]}

Muttaqien, Fahdzi ^{[1
,4
]}

机构：

[1] Inst Teknol Bandung, Fac Math & Nat Sci, Master Program Computat Sci, Jalan Ganesha 10, Bandung 40132, West Java, Indonesia

[2] Inst Teknol Bandung, Dept Chem, Jalan Ganesha 10, Bandung 40132, West Java, Indonesia

[3] Inst Teknol Bandung, Dept Chem, Analyt Chem Res Grp, Jalan Ganesha 10, Bandung 40132, West Java, Indonesia

[4] Inst Teknol Bandung, Dept Phys, Instrumentat & Computat Phys Res Grp, Jalan Ganesha 10, Bandung 40132, West Java, Indonesia

来源：

关键词：

Carbon nanotubes; DFT; Fluorine gas; Halogen sensor; CARBON NANOTUBE; NH3; SO2; NO2;

D O I：

10.1016/j.diamond.2022.109463

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The interaction of B, S, Si, N, and Al-doped single-walled carbon nanotubes (SWCNT) clusters with fluorine molecule (F2) were investigated by using DFT method with B3LYP/6-31G(d,p) level of theory to assess their sensor abilities for detection of F2 gas. This study has evaluated the adsorption energy, adsorption enthalpy, Gibbs free energy of adsorption, HOMO-LUMO energy gap, chemical potential, chemical hardness, global soft-ness, electrophilicity, and sensitivity values. The results showed an exothermic and spontaneous interaction of F2 with SWCNT and doped SWCNT, while the maximum negative adsorption energy values belong to Si-SWCNT. Si-SWCNT has the least HOMO-LUMO gap, chemical potential, and chemical hardness. It is softer than other dopant atoms and has good sensitivity as an F2 gas sensor. Furthermore, the NBO analysis confirms that the highest interaction energies are related to Si-SWCNT with F2 interaction.

引用

页数：8

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