caa a22 4500 605510911 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2700-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2700-7 Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study [Elektronische Daten] [Baoqian Chi, Yi Liu, Xiaowu Li, Jingcheng Xu, Xuming Qin, Chen Sun, Chenghao Bai, Xinluo Zhao] The energetic stability, atomic and electronic structures of γ-graphyne and its derivatives (γ-GYs) with extended carbon chains were investigated as a function of chain length by density functional calculations in this work. The studied γ-GYs consist of hexagon carbon rings connected by linear chains with C atoms n = 0-22. We predict that the even-numbered C chains of γ-GYs consist of alternating single and triple C-C bonds (polyyne), energetically more stable than the odd-numbered C chains made of continuous C-C double bonds (polycumulene). The calculated electronic structures indicate that γ-GYs can be either metallic (odd n) or semiconductive (even n) depending on the parity of the number of C chain atoms. The semiconducting γ-GYs are predicted to have ~1.2eV direct band gaps and 0.1-0.2 effective electron masses independent of the chain length. Thus introducing sp carbon atoms into sp 2-based graphene provides a novel way to open up band gaps without doping and defects while maintaining small electron masses critical to good transport properties. Graphical Abstract The typical atomic model of graphyne (middle) as well as their band gaps (left) and electron density (right) Springer-Verlag Berlin Heidelberg, 2015 Carbon chain nationallicence Density functional calculations nationallicence Electronic structures nationallicence Graphyne nationallicence sp hybridization nationallicence Chi Baoqian Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut Liu Yi Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China aut Li Xiaowu Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut Xu Jingcheng School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut Qin Xuming Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut Sun Chen School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut Bai Chenghao School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut Zhao Xinluo Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-8 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2700-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2700-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chi Baoqian Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut NATIONALLICENCE 700 1- Liu Yi Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Li Xiaowu Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut NATIONALLICENCE 700 1- Xu Jingcheng School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Qin Xuming Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China aut NATIONALLICENCE 700 1- Sun Chen School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Bai Chenghao School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Xinluo Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-8 1610-2940 21:6<1 2015 21 894