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A DFT Study on Alkali and Alkaline Earth Metal Encapsulated Fullerene-Like BeO Cluster

대한화학회지 2017년 61권 6호 p.311 ~ 319
 ( Ravae Isa ) - Yasouj University Faculty of Science Department of Chemistry

 ( Beheshtian Javad ) - Shahid Rajaee University Faculty of Sciences Chemistry Department

Abstract


By using Density Functional Theory (DFT), we have performed alkali metal and alkaline earth metal inside fullerene-like BeO cluster (FLBeOC) in terms of energetic, geometric, charge transfer, work function and electronic properties. It has been found that encapsulated processes of the alkali metal are exothermic and thermodynamically more favorable than alkaline earth metal encapsulation, so that interaction energy (Eint) of the alkali metal encapsulation FLBeOC is in the range of -0.02 to -1.15 eV at level of theory. It is found that, the electronic properties of the pristine fullerene-like BeO cluster are much more sensitive to the alkali metal encapsulation in comparison to alkaline earth metal encapsulation. The alkali and alkaline earth metal encapsulated fullerene-like BeO cluster systems exhibit good sensitivity, promising electronic properties which may be useful for a wide variety of next-generation nano-sensor device components. The encapsulation of alkali and alkali earth metal may increase the electron emission current from the FLBeOC surface by reducing of the work function.

키워드

Fullerene-like BeO cluster; Alkali and alkaline earth metal; Encapsulation; Density functional theory
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