DFT study of SCN? adsorption effect on structural and electronic properties of Si12C12 fullerenes
- Title
- DFT study of SCN? adsorption effect on structural and electronic properties of Si12C12 fullerenes
- Abstract
-
Utilizing density functional theory (DFT) calculations, the adsorption characteristics and electronic structure of thiocyanate anion (SCN−) through nitrogen and sulfur heads upon the Si12C12 surface were investigated by the B3LYP functional and 6–31 + G** standard basis set. The results express that the covalent interaction of SCN− through the nitrogen head (−3.08 eV) is stronger in comparison with the sulfur head of SCN− (−2.32 eV) to the fullerene surface. Additionally, the interaction of two SCN− through nitrogen head has weaker surface adsorption on the silicon-carbon (Sisingle bondC) atom (−1.27 eV) in comparison with the Sisingle bondSi atom (−2.78 eV) of Si12C12 fullerene. The influence of SCN− adsorption on the Si12C12 surface was characterized by the infrared (IR) absorption spectrum. A significant orbital hybridization between SCN− and Si12C12 fullerenes occurred during the adsorption process, according to the computed density of states (DOS). According to the analysis of binding energy, energy gap, and dipole moment, Si12C12 fullerene can be applied to SCN− removal applications. Based on the thermodynamic parameters, the negative Gibbs free energy (ΔG) and enthalpy change (ΔH) values confirmed that the SCN− adsorption by the nitrogen heads on the Si12C12 surface was spontaneous and exothermic.
- Scientific Type
- غير معروف
- Journal volume
- vol.139,110370
- Collaboration type
- مشترك
- Publish Date
- November 1, 2023
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 023
- Scopus quarter
- 1
- Scopus citation score
- 5.599999905
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 023
- Clarivate impafact
- 3.805999994
- Pub. Med. status
- Not In PubMed
- Author (Publication)
- جميل محمد امين سليمان إبراهيم
- Journal (Publication)
-
Diamond and Related Materials
- Publisher (Publication)
-
Elsevier
- ISSN
- 0925-9635
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Dental Prosthetics Techniques
- Media
-
Academic Paper
Part of DFT study of SCN? adsorption effect on structural and electronic properties of Si12C12 fullerenes