Ni adsorption on Al12P12 nano-cage: A DFT study

Rad, Ali Shokuhi; Ayub, Khurshid

doi:10.1016/j.jallcom.2016.03.175

Cited by 108 publications

(33 citation statements)

References 38 publications

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“…Consequently, the use of these nanoclusters has been investigated in the literature, significantly . There are numerous reports in the literature studying on the adsorptions of different molecules on the surface of Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 nanoclusters . Among different nanoclusters, Al 12 N 12 received a considerable number of studies owing to its low electron attraction, big band gap, and exclusive thermo physical properties .…”

Section: Introductionmentioning

confidence: 99%

“…[20][21][22] There are numerous reports in the literature studying on the adsorptions of different molecules on the surface of Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 nanoclusters. [23][24][25][26][27] Among different nanoclusters, Al 12 N 12 received a considerable number of studies owing to its low electron attraction, big band gap, and exclusive thermo physical properties. [28] Wu et al [29] discovered that the Al 12 N 12 nanocluster is energetically the most stable cluster among the different types of (AlN)n clusters.…”

Section: Introductionmentioning

confidence: 99%

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A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

Rad

Novir

Mohseni

et al. 2017

Heteroatom Chemistry

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In this study, the adsorption and dissociation of chlorine and oxygen molecules on the surface of Al12N12 nanocluster have been investigated by density functional theory (DFT). Traditional B3LYP and dispersion‐corrected (ωB97XD) functionals have been used to optimize the studied structures. One relaxed structure for adsorbed Cl2 and two for adsorbed O2 (denoted as P1 and P2 configurations) have been found. Both functionals showed strong chemisorption of O2 compared to Cl2 on nanocluster. The dispersion‐corrected (ωB97XD) binding energies of Cl2 and O2 (P1 and P2) on Al12N12 are calculated to be −32.4 (−29.1 BSSE corrected), −60.6 (−47.0 BSSE corrected), and −217.8 (−191.4 BSSE corrected) kJ/mol, respectively. We can conclude that in the suitable configuration, the adsorption of O2 associates with significant charge transfer as well as dissociation. The Gibbs free energies of all adsorptions were calculated and their values confirm exothermic spontaneous adsorption of both molecules on nanocluster.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

Rad

Novir

Mohseni

et al. 2017

Heteroatom Chemistry

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“…After a successful development of CNT and fullerene C60, various spherical fullerene-like configurations composed of inorganic non-carbon materials have been stimulated a great deal of interest [9][10][11][12][13][14][15][16][17][18][19][20]. Strout et al revealed that the fullerene-like nano-cages X 12 Y 12 are the most stable structures among all (XY) n (X = B, Al, Ga,… and Y = N, P, As, …) semiconductors [9].…”

Section: Introductionmentioning

confidence: 99%

“…Al 12 [10]. Different applications of nanostructure materials have been studied in recent literature [11][12][13][14][15][16][17][18][19][20][21][22][23][24]. Because of important roles of boron compounds in different areas of study, recently we rummaged on the chemisorption property of boron trichloride (BCl 3 ) on the surface of Al 12 N 12 nanocluster [6].…”

Section: Introductionmentioning

confidence: 99%

Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations

Rad

2017

J Nanostruct Chem

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In this study, two functionals (B3LYP and xB97XD) were used for density functional theory (DFT) calculation of two major boron compounds (BH 3 and BF 3 ) adsorption on fullerene-like Al 12 N 12 nanocluster. High values of adsorption energy, -268.6 (-244.7) for BF 3 and -224.5 (-196.4) kJ/mol for BH 3 were found using xB97XD (B3LYP) functional, indicating strong chemisorption which is the result of Lewis acid-base interaction of adsorbent and adsorbates. The high negative values of DG (Gibbs free energy) and DH (enthalpy) confirm spontaneous exothermic adsorption process. Further studies were done by taking into account the charge analysis, FMO (frontier molecular orbitals), MEP (molecular electrostatic potential), density of states (DOS), and reactivity of resulted systems.

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“…Simulations have estimated the 72-atom fullerene to be most stable when 6 four-membered and 32 six-membered rings are present 26 , although there has been some exploration [28][29] of line defects, octagons, decagons and dodecagons or with transition metal dopants 30 and hydrogenated structures 33 . Beyond boron nitride, there have been fewer studies of binary compounds comprised of other elements, and typically the focus has been on III-V and II-VI binary A n B n fullerenes with light elements [34][35][36][37][38][39][40][41][42][43][44][45][46] (A=boron, aluminum, zinc; B=nitrogen, phosphorus, oxygen, sulfur) and small size [34][35][38][39][40][41][42][43][44][45][46][47] (n=12). There are a few exceptions in the literature with heavier elements 45,[47][48][49] (A=gallium, cadmium; B=arsenic) and larger sizes [36][37][48][49] , and binary IV-IV Si 12 C 12 35 and homogeneous boron fullerenes [50][51] have also been considered.…”

Section: Introductionmentioning

confidence: 99%

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table

Zhao

Kulik

2016

J. Phys. Chem. C

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We present a systematic study of the role of elemental identity in determining electronic, energetic, and geometric properties of representative A 28 B 28 , A 30 B 30 , and A 36 B 36 III-V (A=B, Al, Ga, or In and B=N, P, or As) and II-VI (A=Zn or Cd and B=S or Se) fullerene allotropes. A simple descriptor comprised of electronegativity differences and covalent radii captures the relative fullerene stability with respect to a nanoparticle reference, and we demonstrate transferability to group IV A 72 (A=C, Si, or Ge) fullerenes. We identify the source of relative stability of the four-and six-membered-ring-containing A 36 B 36 and A 28 B 28 fullerene allotropes to the less stable, five-membered-ring containing A 30 B 30 allotrope. Relative energies of hydrogenpassivated single ring models explain why the even-membered ring structures are typically more stable than the A 30 B 30 fullerene, despite analogies to the well-known C 60 allotrope. The ring strain penalty in the four-membered ring is comparable to or smaller than the nonpolar bond penalty in five-membered rings for some materials, and, more importantly, five-membered rings are more numerous in A 30 B 30 than four-membered rings in A 36 B 36 or A 28 B 28 allotropes. Overall, we demonstrate a path forward for predicting the relative stability of fullerene allotropes and isomers of arbitrary shape, size, and elemental composition.

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Ni adsorption on Al12P12 nano-cage: A DFT study

Cited by 108 publications

References 38 publications

A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table

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Ni adsorption on Al12P12 nano-cage: A DFT study

Cited by 108 publications

References 38 publications

A DFT study of O2 and Cl2 adsorption onto Al12N12 fullerene‐like nanocluster

A DFT study of O2 and Cl2 adsorption onto Al12N12 fullerene‐like nanocluster

Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table

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A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

A DFT study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster