First-Principles Study of Titanium and Lithium Adsorption on Perfect and Defective Hexagonal Boron Nitride Monolayer Under Effects of Charging
Bahadır SALMANKURT
Abstract:Single Titanium (Ti) and Lithium (Li) atoms adsorbtion on Pristine and defective hexagonal boron nitride (P-h-BN and BV-h-BN) monolayer were employed using Density Functional Theory (DFT) under effect of charging. Obtained data reveal that Li adsorbtion on P-h-BN is weak, while Ti adsorbtion on P-h-BN is strong. When Ti and Li atoms interact with P-h-BN surface, Ti and Li generate 4 µB/cell and 1 µB/cell magnetic moments, respectively. The extraction of an electron from the systems leads to a considerable rise… Show more
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