Quantum chemical study of fluorinated AlN nano-cage
Source abstract
Abstract
Abstract Adsorption of 1, 2, 3, and 12 F atom(s) on the surface of Al 12 N 12 nanocluster has been investigated using density functional theory. It has been found that the F atom strongly prefers to be adsorbed on Al site of the cluster rather than N one with the average Gibbs free energy change of −93.2 to 98.0 kcal/mol at 298 K and 1 atm. Average enthalpy change of the reaction is slightly increased by increasing the number of F atoms. The F adsorption considerably influences electronic properties of the cluster so that it is transferred from intrinsic semiconductor to p-type one. HOMO/LUMO energy gap of the cluster is narrowed and the Fermi level is dramatically shifted from −4.50 eV in the bare cluster to lower energies upon the F adsorptions along with increased work function of the cluster. This results in raised potential barrier of the electron emission for the cluster and hence hindering its field emission. Moreover, it has been shown that the following reaction may occur spontaneously at room temperature and 1 atm: Al 12 N 12 + 6F 2 → Al 12 N 12 F 12 .
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · GaN-based semiconductor devices and materials · Fullerene Chemistry and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (22)
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1. Monitoring the formation of inorganic fullerene-like MoS2 nanostructures by laser ablation in liquid environments10.1016/j.apsusc.2012.02.053 ↗
2. Formation and structure of B28N28 clusters studied by mass spectrometry and molecular orbital calculation10.1016/j.ssc.2004.02.004 ↗
3. A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages10.1007/s00894-011-1286-y ↗
4. Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster10.1016/j.physe.2012.03.007 ↗
5. Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface10.1007/s11224-012-9970-9 ↗
6. Toxic CO detection by B12N12 nanocluster10.1016/j.mejo.2011.10.010 ↗
7. 6-fold-symmetrical AlN hierarchical nanostructures: synthesis and field-emission properties10.1021/jp811484r ↗
8. Preparation and characterization of AlN-based hierarchical nanostructures with improved chemical stability10.1021/jp072202o ↗
9. Direct synthesis, growth mechanism, and optical properties of 3D AlN nanostructures with urchin shapes10.1021/cg800965p ↗
10. Geometric and energetic aspects of aluminum nitride cages10.1021/jp027300i ↗
11. Selective function of Al12N12 nano-cage towards NO and CO molecules10.1016/j.commatsci.2012.05.041 ↗
12. Fluorination of single-wall carbon nanotubes10.1016/S0009-2614(98)01026-4 ↗
13. Mickelson · Journal of Physical Chemistry B · 1999 · 103 · 431810.1021/jp9845524 ↗
14. Fluorination and electrical conductivity of BN nanotubes10.1021/ja042388u ↗
15. Structural properties of fluorinated fullerenes at high pressures and high temperatures10.1016/S1293-2558(02)00034-1 ↗
16. A density functional investigation of fluorinated B12N12 clusters10.1002/cjoc.201090316 ↗
17. General atomic and molecular electronic structure system10.1002/jcc.540141112 ↗
18. Adsorption of SO2 on Li atoms deposited on MgO(100) surface: DFT calculations10.1016/j.apsusc.2011.01.122 ↗
19. A density functional theory study of ethylene adsorption on Ni10(111), Ni13(110) and Ni10(100) surface cluster models and Ni13 nanocluster10.1016/j.apsusc.2010.03.067 ↗
20. Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes10.1016/j.susc.2012.02.019 ↗
21. Reactivities of sites on (5,5) single-walled carbon nanotubes with and without a stone-wales defect10.1021/ct900669t ↗
22. Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde10.1016/j.snb.2011.12.001 ↗