Crystal structures and properties of nitrogen oxides under high pressure. Issue 125 (8th December 2015)

• Record Type: Journal Article
• Authors: Wang, Youchun; Tian, Fubo; Lv, Yunzhou; Li, Da; Duan, Defang; Sha, Xiaojing; Liu, Yunxian; Zhao, Zhonglong; Yang, Ting; Liu, Bingbing; Cui, Tian
• Is Part Of: RSC advances. Volume 5:Issue 125(2015)
• Page Start: 103373
• Page End: 103379
• Publication Date: 2015-12-08
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra11793c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The new structures of nitrogen oxides that were predicted. All structures are insulators. Abstract : First-principles calculations were performed to investigate the structural, electronic, and elastic properties of N2 O4 and N2 O5 . Two new phases, namely, P 42 21 2 N2 O4 and P 21 / m N2 O5, are determined under high pressure through an ab initio evolutionary algorithm. For N2 O4, the Im 3 phase transforms to the P 42 21 2 structure at 35 GPa. The pressure–volume curves of N2 O4 and N2 O5 show that this transition has a first-order nature. The calculated phonon dispersion and elastic constants of Im 3 N2 O4, P 42 21 2 N2 O4, and P 21 / m N2 O5 demonstrate that the dynamic and mechanical stable pressure ranges are 2–35, 35–80, and 29–120 GPa, respectively. The electronic properties and projected density of states imply that these three structures are insulators. Furthermore, the N–N and N–O bond length of nitrogen oxides under high pressure are discussed.