Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Herein, the geometric, electronic, and nonlinear optical properties of excess electron zintl clusters Ge5AM3, Ge9AM5, and Ge10AM3 (AM = Li, Na, and K) are investigated.

Kinetic Interaction of Hexan Conversion and Oxidation on the Surface of an Al2O3 Nanocatalyzer at Room Temperature under the Effect of Gamma Radiation

The kinetic and temperature dependencies of the conversion of hexane to gas and liquid oxide products on the surface of the nano-Al2O3 catalyst in the homo and hetero phase were investigated and compared. The rate of hexane conversion in air in different phases at temperature ∆T = 180–2000 C was determined ((a) 10–15% from the homo phase in the hetero phase; (b) thermal 12–17%; (c) radiation-thermal 14–22%). It is shown that the excess electron density formed in radiation defects migrates from the surface to the adsorbents, thereby weakening the intramolecular chemical bonds of the adsorbent and accelerating the decomposition processes investigated.

Trap Seeker and Digger: The Dual Identity of the Solvated Electron in Methanol

<div> <div> <div> <p>The structure of the solvated electron in methanol is less studied but more complicated than the one of the hydrated electron. In this condensed-phase first principles molecular dynamics study we reveal the nature of the recently discovered shallow and deep trap states of the excess electron and suggest a more complex picture including four bound cavity states classified by the number of the hydroxy-groups coordinated to the electron, their binding energy gradually increasing with the OH-coordination. The initial shallow bound states are formed via a transient diffusion mechanism, in a trap-seeking fashion, whereas, deeper bound states are formed via a slower methanol molecules reorientation. Despite apparent similarity of the absorption spectrum of the solvated electron in methanol to that in water, the origin of the absorption maximum is drastically different. The previously assumed model of hydrogenic transitions (s-p etc.) as is the case in water does not hold for methanol. Instead, the main bands arise due to the charge-transfer states, promoting the excess electron to the nearby cavity, naturally abundant in this solvent. We propose an alternative simple model to describe electronic states of the solvated electron in methanol: the double square well.</p> </div> </div> </div>

Trap Seeker and Digger: The Dual Identity of the Solvated Electron in Methanol

<div> <div> <div> <p>The structure of the solvated electron in methanol is less studied but more complicated than the one of the hydrated electron. In this condensed-phase first principles molecular dynamics study we reveal the nature of the recently discovered shallow and deep trap states of the excess electron and suggest a more complex picture including four bound cavity states classified by the number of the hydroxy-groups coordinated to the electron, their binding energy gradually increasing with the OH-coordination. The initial shallow bound states are formed via a transient diffusion mechanism, in a trap-seeking fashion, whereas, deeper bound states are formed via a slower methanol molecules reorientation. Despite apparent similarity of the absorption spectrum of the solvated electron in methanol to that in water, the origin of the absorption maximum is drastically different. The previously assumed model of hydrogenic transitions (s-p etc.) as is the case in water does not hold for methanol. Instead, the main bands arise due to the charge-transfer states, promoting the excess electron to the nearby cavity, naturally abundant in this solvent. We propose an alternative simple model to describe electronic states of the solvated electron in methanol: the double square well.</p> </div> </div> </div>