Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Rad, Ali Shokuhi; Ayub, Khurshid

doi:10.1016/j.vacuum.2016.06.012

Cited by 88 publications

(14 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…E g values of the Al 12 N 12 and Al 12 P 12 nanoclusters are close to the reported results by Silaghi–Dumitrescu and Niu 12,45 . A comparison of the calculated energy band gaps indicates more semiconducting behavior of the Al 12 N 12 and Al 12 P 12 nanoclusters 48–51 . Therefore, the characteristic semiconducting behavior of Al 12 N 12 and Al 12 P 12 fullerene‐likes makes them appropriate candidates to their specific applications in nanoscale devices.…”

Section: Resultssupporting

confidence: 87%

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Sedighi

Baei

Javan

et al. 2020

Surface & Interface Analysis

View full text Add to dashboard Cite

This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al-N and Al-P surfaces of Al 12 N 12 and Al 12 P 12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al 3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of P OÁÁÁAl bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al 12 N 12 nanocluster are larger than these values for the Al 12 P 12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al 12 N 12 nanocluster.

show abstract

Section: Resultssupporting

confidence: 87%

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Sedighi

Baei

Javan

et al. 2020

Surface & Interface Analysis

View full text Add to dashboard Cite

show abstract

“…Molecular simulation of different X n Y n semiconductors ( X = B, Al, … and Y = N, P, …) revealed that the fullerene‐like cages X 12 Y 12 are the most stable ones …”

Section: Introductionmentioning

confidence: 99%

“…Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 are four chief fullerene‐like nanoclusters owing to their particular stability along with their large HOMO–LUMO gap and exceptional physical as well as chemical properties. Therefore, the application of these nanoclusters has been investigated profoundly in literature . As an example, we recently investigated the adsorption property of pyrrole on the surfaces of above‐mentioned nanoclusters was investigated .…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, the application of these nanoclusters has been investigated profoundly in literature . As an example, we recently investigated the adsorption property of pyrrole on the surfaces of above‐mentioned nanoclusters was investigated . It was found that the highest adsorption of pyrrole was on Al 12 N 12 .…”

Section: Introductionmentioning

confidence: 99%

“…[27] Molecular simulation of different X n Y n semiconductors (X = B, Al, … and Y = N, P, …) revealed that the fullerenelike cages X 12 Y 12 are the most stable ones. [28,29] Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 are four chief fullerene-like nanoclusters owing to their particular stability along with their large HOMO-LUMO gap and exceptional physical as well as chemical properties. Therefore, the application of these nanoclusters has been investigated profoundly in literature.…”

mentioning

confidence: 99%

See 2 more Smart Citations

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Rad

2016

Heteroatom Chemistry

Self Cite

View full text Add to dashboard Cite

Chemisorption of Furan on the surfaces of four different semiconductors (Al12N12, Al12P12, B12N12, and B12P12) has been investigated, and the results have been compared using density functional theory in terms of energetic, geometric, and electronic property. Two functionals, dispersion corrected (wB97XD) and non‐corrected (B3LYP), have been used for calculation of binding energy. The results show that chemisorption of Furan on these semiconductors is in the order of Al12N12 (−98.4 kJ mol−1) > Al12P12 (−77.5 kJ mol−1) > B12N12 (−46.6 kJ mol−1) > B12P12 (−18.3 kJ mol−1), while the order of change in the HOMO–LUMO gap of semiconductors upon adsorption of Furan is found as B12N12 > B12P12 > Al12P12 > Al12N12, which implies to the higher changes in the electronic structure of B‐containing clusters (B12N12 and B12P12) compared to Al‐containing clusters (Al12N12 and Al12P12). The NBO charge analyses reveal maximum and minimum charge transfer upon adsorption of Furan on B12N12 and B12P12, respectively. Based on the results, it was found that Al12N12 and B12N12 as the most appropriate adsorbent and the most sensitive sensor for Furan, respectively.

show abstract

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

Rad

Aghaei

Aali

et al. 2017

Applied Organom Chemis

Self Cite

View full text Add to dashboard Cite

The interactions of the nucleobases thymine (C5H6N2O2) and uracil (C4H4N2O2) with Cr‐doped C20 fullerene (C19Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C19Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C19Cr. The results show that the binding energy of the thymine–C19Cr complex is slightly higher than that of the uracil–C19Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C19Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C19Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C19Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C19Cr as an organometallic carrier for nucleobases thymine and uracil.

show abstract

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Cited by 88 publications

References 36 publications

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

Contact Info

Product

Resources

About

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Cited by 88 publications

References 36 publications

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

Contact Info

Product

Resources

About

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations