期刊
PHYSICA B-CONDENSED MATTER
卷 444, 期 -, 页码 6-13出版社
ELSEVIER
DOI: 10.1016/j.physb.2014.03.013
关键词
Adsorption; DFT; Nucleobases; B12N12; Al12N12
Density-fifnctional theory calculations are used to investigate the interaction of Al12N12 and B12N12 clusters with the adenine (A), uracil (U), and cytosine (C) molecules. The current calculations demonstrate that these hybrid adsorbent materials are able to adsorb the adenine, uracil, and cytosine molecules through exothermic processes. Our theoretical results reveal improvement in the adsorption of adenine, uracil, and cytosine on Al12N12 and B12N12. It is observed that B12N12 is highly sensitive to adenine, uracil, and cytosine compared with Al12N12 to serve as a biochemical sensor. (C) 2014 Elsevier B.V. All rights reserved.
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