First-principles studies of Fe atoms adsorption on hydrogen-terminated boron nitride nanoribbons |
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Authors: | Dongwei Ma Weiwei Ju Xingli Chu Zhansheng Lu Zhaoming Fu |
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Institution: | 1. School of Physics, Anyang Normal University, Anyang 455000, China;2. School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;3. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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Abstract: | By using density functional theory (DFT), we have studied the adsorption of Fe atoms on boron nitride nanoribbons (BNNRs). The stabilities of Fe atoms adsorption on BNNRs for the inner sites are very weakly dependent on the adsorption sites and Fe atoms energetically prefer to be adsorbed on the edge boron sites. The analysis of electronic structures shows that the most of the stable systems are the interesting spin gapless semiconductors. The magnetism of the Fe adatom is preserved well on the BNNRs, very close to that of the corresponding isolated atom for all the considered adsorption sites. |
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Keywords: | Fe adatom Adsorption BN nanoribbons First-principles calculation |
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