电子结构和光学性质 .pdf

Diamond Related Materials 37 (2013) 55–63 Contents lists available at SciVerse ScienceDirect Diamond Related Materials journal hom epage: /locate/diamond Role of acetylenic bonds in the mechanical, electronic and optical properties of yne-diamonds Hongxia Bu a,b, Xiaopeng Wang a, Yan Xi a, Xiaoyang Zhao a, Mingwen Zhao a,⁎ a School of Physics and State Key Laboratory of Crystal Materials, Shandong University, 27 Shanda South Street, Jinan 250100, China b College of Science and Technology, Shandong University of Traditional Chinese Medicine, College Town of Changqing District, Jinan 250355, China a r t i c l e i n f o a b s t r a c t Article history: Yne-diamonds are novel carbon allotropes designed by inserting acetylenic bonds into the framework of diamond. Received 8 December 2012 Varying the ratio of acetylenic bonds yields a new family of carbon allotropes consisting of sp- and sp3-hybridized Received in revised form 25 April 2013 atoms. The study of these novel carbon frameworks is becoming a topic of increasing interest. Here, we report Accepted 28 April 2013 our systematic studies on the stability, mechanical, electronic and optical properties of yne-diamonds. Our calcula- Available online 18 May 2013 tions indicate that yne-diamonds are mechanically stable, although they are energetically less favorable than dia- mond due to sp-hybridized carbon atoms in the frameworks. In contrast to early estimation, yne-diamonds are Ke