Bonding of hydrogen in crystalline boron nitride

被引：3
|
作者：
Widany, J
Sternberg, M
Frauenheim, T
机构：
[1] Technische Universität, Institut für Physik
来源：
SOLID STATE COMMUNICATIONS | 1997年 / 102卷 / 06期
关键词：
D O I：
10.1016/S0038-1098(97)00067-7
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We investigate the nature of hydrogen bonding in cubic (c-BN) and hexagonal boron nitride (h-BN) using a density-functional based nonorthogonal tight-binding scheme. By conjugate gradient methods, we determine stable and metastable bonding positions in fully geometrically optimized crystalline bulk supercells. We describe the geometries and electronic bonding properties in detail and classify the energetic order of the various defects. (C) 1997 Elsevier Science Ltd.
引用
收藏
页码：451 / 455
页数：5
相关论文
共 50 条
  • [31] BORON-HYDROGEN COMPLEXES IN CRYSTALLINE SILICON
    HERRERO, CP
    STUTZMANN, M
    BREITSCHWERDT, A
    PHYSICAL REVIEW B, 1991, 43 (02): : 1555 - 1575
  • [32] C60 bonding to graphite and boron nitride surfaces
    Reinke, P
    Feldermann, H
    Oelhafen, P
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (23): : 12547 - 12552
  • [33] Theoretical studies on the conductivity and bonding of boron-nitride nanotube
    Zhang, GL
    Dai, BQ
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2003, 24 (09): : 1645 - 1647
  • [34] Theoretical studies on the conductivity and bonding of boron-nitride nanotube
    Zhang, Gui-Ling
    Dai, Bai-Qing
    Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities, 2003, 24 (09): : 1645 - 1647
  • [35] Spontaneous rearrangement of hydrogen bonding in a crystalline state
    Kuroda, R
    Imai, Y
    MENDELEEV COMMUNICATIONS, 2003, (03) : 148 - 149
  • [36] HYDROGEN-BONDING AND DIFFUSION IN CRYSTALLINE SILICON
    CHANG, KJ
    CHADI, DJ
    PHYSICAL REVIEW B, 1989, 40 (17): : 11644 - 11653
  • [37] Bonding performance of nano boron nitride filled epoxy adhesive
    Dogan, Nurettin Furkan
    Cakir, Mehmet Veysel
    Ozbek, Ozkan
    JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 2024, 46 (04)
  • [38] Bonding performance of nano boron nitride filled epoxy adhesive
    Nurettin Furkan Doğan
    Mehmet Veysel Çakır
    Özkan Özbek
    Journal of the Brazilian Society of Mechanical Sciences and Engineering, 2024, 46
  • [39] New Crystalline Phase Induced by Boron Nitride Nanotubes in Polyaniline
    Zhi, Chunyi
    Zhang, Lijuan
    Bando, Yoshio
    Terao, Takeshi
    Tang, Chengchun
    Kuwahara, Hiroaki
    Golberg, Dmitri
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (45): : 17592 - 17595
  • [40] Electron Tunneling through Ultrathin Boron Nitride Crystalline Barriers
    Britnell, Liam
    Gorbachev, Roman V.
    Jalil, Rashid
    Belle, Branson D.
    Schedin, Fred
    Katsnelson, Mikhail I.
    Eaves, Laurence
    Morozov, Sergey V.
    Mayorov, Alexander S.
    Peres, Nuno M. R.
    Castro Neto, Antonio H.
    Leist, Jon
    Geim, Andre K.
    Ponomarenko, Leonid A.
    Novoselov, Kostya S.
    NANO LETTERS, 2012, 12 (03) : 1707 - 1710
12345