Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters

Xia, Qiying; Qing-fu, Lin; Zhao, Wenwei

doi:10.1007/s00894-011-1126-0

Cited by 18 publications

(6 citation statements)

References 15 publications

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“…In recent years, numerous efforts have been devoted to the study of possible fullerene-like structures constructed of other elements, rather than carbon, for their specific physical and chemical properties [2][3][4][5]. Specially, studies of small III-V clusters have become routine works in the literature as they are used in fast micro-electronic devices and light-emitting diodes [6,7].…”

Section: Introductionmentioning

confidence: 99%

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

et al. 2011

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The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT functionals is as follows: B12N12(7:02)>>Al12N12(4.09)>B12P12(3.80)>Al12P12(3.39). Computing the standard enthalpy and the Gibbs free energy of formation, it was found that the B(12)N(12) structure is thermodynamically stable at 298 K and 1 atmosphere of pressure, while the Al(12)N(12) structure may be stable at low temperatures. Due to positive values of change of enthalpy and entropy of formation for both the B(12)P(12) and Al(12)P(12) clusters, it seems that their formation from the consisting atoms is not spontaneous at any temperature.

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Section: Introductionmentioning

confidence: 99%

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

et al. 2011

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“…Fullerene‐like semiconductors have engrossed enormous attentions nowadays because of their proper physical and chemical properties . Principally, nanostructured III–V semiconductors have been used in fast microelectronic devices and light‐emitting diodes .…”

Section: Introductionmentioning

confidence: 99%

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

Rad

2016

Heteroatom Chemistry

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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.

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“…All calculations were performed using the Gaussian 03 program 13 with the hybrid density-functional B3LYP method 14 . Moreover, the previous studies have shown that the B3LYP method is able to provide more reliable results 10,11,15,16 . Considering reasonable computational costs and accuracy, the 6-311 + G * basis set for N and Al atoms 17 , and LanL2DZ basis set for I atoms were employed 18 .…”

Section: Methodsmentioning

confidence: 99%

DFT Studies on Structure-Property Relationship of (I2AlN3)n (n = 1-4) Clusters

Ma¹,

Zhao²,

Li³

et al. 2014

Asian J. Chem.

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Aluminum nitride (AlN) is widely used as microelectronics and optoelectronics due to excellent physical and chemical properties 1. The common approach to AlN involves the reaction of trimethylaluminum (AlMe3) with ammonia (NH3) at a temperature in excess of 1050 °C 2. However, high temperature may lead to unintentional nitrogen vacancies limiting the pdoping capability. Formation of composite nitrides with desired stoichiometric composition by chemical vapor deposition (CVD) method is a challenging task for chemists. To achieve this goal, single source precursors (SSP) which contain all necessary elements in desired stoichiometry ratio may be employed. Among these potential single source precursors, the ring compounds of group 13 metal azides attracted some attentions 3-9. This is due to the azido group seems to be the optimal build-in nitrogen source and nitrides were successfully deposited without additional nitrogen sources. The formed AlN has a high degree of carbon contamination due to pyrolysis of the organoaluminium azides 3-5. McMurran et al. 6-8 reported several related routes for GaN synthesis utilizing a new class of inorganic azide compounds that incorporate hydrogen and halide ligands instead of organic groups. However, the inorganic metal azide clusters of aluminium have been the subject of few experimental studies 9. So far, one never knows exactly how dangerous the target compounds and unwanted azide byproducts are, in other

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Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters

Cited by 18 publications

References 15 publications

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

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

DFT Studies on Structure-Property Relationship of (I2AlN3)n (n = 1-4) Clusters

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Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters

Cited by 18 publications

References 15 publications

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

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

DFT Studies on Structure-Property Relationship of (I2AlN3)n (n = 1-4) Clusters

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