MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

2021 ◽  
pp. 131834
Author(s):  
Tevfik Raci SERTBAKAN ◽  
Fatmanur ÖZÇELİK
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Properties ◽  
Functional Theory

scholarly journals Formation of Interstellar Silicate Dust via Nanocluster Aggregation: Insights From Quantum Chemistry Simulations

2021 ◽  
Vol 8 ◽  
Author(s):  
Albert Rimola ◽  
Stefan T. Bromley
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Properties ◽  
Aggregation Process ◽  
Nucleation Process ◽  
Functional Theory ◽  
Astronomical Observations ◽  
Bulk Structures

The issue of formation of dust grains in the interstellar medium is still a matter of debate. One of the most developed proposals suggests that atomic and heteromolecular seeds bind together to initiate a nucleation process leading to the formation of nanostructures resembling very small grain components. In the case of silicates, nucleated systems can result in molecular nanoclusters with diameters ≤ 2 nm. A reasonable path to further increase the size of these proto-silicate nanoclusters is by mutual aggregation. The present work deals with modeling this proto-silicate nanocluster aggregation process by means of quantum chemical density functional theory calculations. We simulate nanocluster aggregation by progressively reducing the size of a periodic array of initially well-separated nanoclusters. The resulting aggregation leads to a set of silicate bulk structures with gradually increasing density which we analyze with respect to structure, energetics and spectroscopic properties. Our results indicate that aggregation is a highly energetically favorable process, in which the infrared spectra of the finally formed amorphous silicates match well with astronomical observations.

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