期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 88, 期 -, 页码 371-376出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2015.09.035
关键词
Boron nitride; First principle; Fictionalized; Defected
资金
- National Natural Science Foundation of China (NNSFC) [51474176, 51174168, 51274167]
- Natural Science Basic Research Plan in Shaanxi Province of China [2014JM7261]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20136102120021]
- Fundamental Research Funds for the Central Universities [3102014JCQ01024]
Versatile functional groups can be connected to Boron Nitride nanosheet (BNNS) through Lewis acid/base interaction for targeted applications. However, there have been few experimental reports about Lewis acid attack at the N atoms on BNNS, so far as we see. VdW-DFT is employed in this paper to investigate the interaction between NH3 representing Lewis base and pristine or defected BNNS. Comparing the binding energy, separation and charge distribution of NH3 and pristine or defected BNNS systems, the distinctive defect in BNNS is found to be the key role in the absorption progress. Thus, it is supposed that the missing of Lewis acid and BNNS complex can be attributed to the absence of N vacancies and B-edges in BNNS. (C) 2015 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据