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
  • [41] Crystallinity, crystalline quality, and microstructural ordering in boron nitride fibers
    Bernard, S
    Chassagneux, F
    Berthet, MP
    Cornu, D
    Miele, P
    JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2005, 88 (06) : 1607 - 1614
  • [42] Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved
    Tsuji, Yuta
    Yoshizawa, Kazunari
    LANGMUIR, 2021, 37 (38) : 11351 - 11364
  • [43] Enhanced thermal conductivity and mechanical property via improvement of hydrogen bonding between hexagonal boron nitride and aramid copolymer
    Jeong, Hwakyung
    Lyu, Jaegeun
    Choi, Howon
    Kim, Min Woo
    Kim, Juyoung
    Yoo, Hyeonsuk
    Lee, Yongjin
    Youk, Ji Ho
    Chae, Han Gi
    COMPOSITES SCIENCE AND TECHNOLOGY, 2024, 253
  • [44] Synthesis of boron nitride nanotubes and its hydrogen uptake
    Lim, San Hua
    Luo, Jizhong
    Ji, Wei
    Lin, Jianyi
    CATALYSIS TODAY, 2007, 120 (3-4) : 346 - 350
  • [45] Preparation and electrochemical hydrogen storage of boron nitride nanotubes
    Chen, X
    Gao, XP
    Zhang, H
    Zhou, Z
    Hu, WK
    Pang, GL
    Zhu, HY
    Yan, TY
    Song, DY
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (23): : 11525 - 11529
  • [46] Simulation of hydrogen storage in boron nitride nanotube arrays
    Zhang, Libo
    Cheng, Jinrong
    Jisuan Wuli/Chinese Journal of Computational Physics, 2007, 24 (06): : 740 - 744
  • [47] Hexagonal boron nitride composite photocatalysts for hydrogen production
    Li, Xuan
    Zhang, Jing
    Zhang, Shijie
    Xu, Shasha
    Wu, Xiaoge
    Chang, Jingcai
    He, Zuoli
    JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 864
  • [48] Hexagonal boron nitride composite photocatalysts for hydrogen production
    Li, Xuan
    Zhang, Jing
    Zhang, Shijie
    Xu, Shasha
    Wu, Xiaoge
    Chang, Jingcai
    He, Zuoli
    Wu, Xiaoge (xgwu@yzu.edu.cn); He, Zuoli (zlhe@sdu.edu.cn), 1600, Elsevier Ltd (864):
  • [49] Boron Nitride Porous Microbe Its for Hydrogen Storage
    Weng, Qunhong
    Wang, Xuebin
    Zhi, Chunyi
    Bando, Yoshio
    Golberg, Dmitri
    ACS NANO, 2013, 7 (02) : 1558 - 1565
  • [50] Hydrogen uptake in boron nitride nanotubes at room temperature
    Ma, RZ
    Bando, Y
    Zhu, HW
    Sato, T
    Xu, CL
    Wu, DH
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (26) : 7672 - 7673
12345