Density Functional Theory Studies on the Adsorption of NH2NO2 on Al13 Cluster

Abstract

Density functional theory method with full geometry optimization was used to study the adsorption of nitroamine (NH 2 NO 2 ) on Al 13 cluster. Both dissociative and nondissociative adsorption structures were predicted with different NH 2 NO 2 molecule orientations on Al 13 cluster surfaces. In dissociative chemisorption, the main decomposition products of NH 2 NO 2 are O atom(s) and NH 2 NO or NH 2 N species. The O atoms being ruptured from the N-O bond form strong Al-O bonds with the neighboring Al around the adsorbed sites. In addition, the species obtained as a result of O atom elimination remains bonded to the surface. The largest adsorption energy is -737.66 kJ/mol when the NH 2 NO 2 molecule decomposes into two O atoms and a NH 2 N fragment. For nondissociative adsorption, the seriously deformed nitroamine forms various N-O-Al bonding configurations with Al. The significant charge transfer occurs for all adsorption configurations. The most charge transfer is 2.068 e from the Al cluster surface to the fragments of the decomposed NH 2 NO 2 . The change of the electronic structures is obvious due to the adsorption or dissociation of NH 2 NO 2 molecule. Nitroamine readily oxidizes the aluminum surface of the Al 13 cluster.

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

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Design of High-Performance Inorganic–Organic Hybrid Nonlinear Optical Materials Using Superhalogen Al13 and Dianhydrides

“…It was observed that Al 13 X (X = Li, Na, and K) and M 3 O–Al 13 (M = Li, Na, and K) complexes have larger β 0 of 2.17 × 10 3 to 1.55 × 10 4 au. , The static β 0 values of novel superatomic molecules [Al 13 (CNC 6 H 4 NC)PAl 12 and Al 13 (CNC 6 H 4 NC)CAl 12 ] were calculated to be 15.43 × 10 4 au and 59.74 × 10 4 au, respectively . Additionally, Al 13 can act as an electron donor when Al clusters interact with strong electron-withdrawing groups. , We designed stable potential candidate NLO molecules by combining an Al 13 cluster with a TCNQ/F4-TCNQ electron acceptor . Undoubtedly, these achievements clearly show the unlimited potential of the Al 13 cluster in creating Al 13 -organic molecule models with excellent second-order NLO properties.…”

“…35,36 37 Additionally, Al 13 can act as an electron donor when Al clusters interact with strong electron-withdrawing groups. 38,39 We designed stable potential candidate NLO molecules by combining an Al 13 cluster with a TCNQ/F4-TCNQ electron acceptor. 39 Undoubtedly, these achievements clearly show the unlimited potential of the Al 13 cluster in creating Al 13 -organic molecule models with excellent secondorder NLO properties.…”

Remarkable static and dynamic nonlinear optical responses of Al13-TCNQ/F4-TCNQ complexes: a quantum chemical study

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