Theoretical insight into the structural, elastic and electronic properties of N4H4 compounds

被引：5

作者：

Liu, Qi-Jun ^{[1
]}

Zhang, Ning-Chao ^{[2
]}

Wu, Jie ^{[2
]}

Sun, Yan-Yun ^{[2
]}

Zhang, Ming-Jian ^{[2
]}

Liu, Fu-Sheng ^{[2
]}

Wang, Hong-Yan ^{[2
]}

Liu, Zheng-Tang ^{[3
]}

机构：

[1] Southwest Jiaotong Univ, Bond & Band Engn Grp, Inst High Temp & High Pressure Phys, Sch Phys Sci & Technol, Chengdu 610031, Sichuan, Peoples R China

[2] Southwest Jiaotong Univ, Inst High Temp & High Pressure Phys, Chengdu 610031, Sichuan, Peoples R China

[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 81卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Elastic properties; Charge density; N4H4; BASIS-SET CALCULATIONS; HIGH-ENERGY MATERIALS; THERMODYNAMIC PROPERTIES; VIBRATIONAL FREQUENCIES; AB-INITIO; ISOMERS; NITROGEN; G2; G3; TETRAZETIDINE;

D O I：

10.1016/j.commatsci.2013.09.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the first-principles calculations, we have investigated the structural, elastic and electronic properties of N4H4 compounds. The calculated structural parameters of three structures are in agreement with the available theoretical and experimental data. The independent elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio of three structures have been calculated and are shown to understand their elastic and mechanical properties. The electronic band structures, density of states and charge density distributions of three structures have been studied, indicating that there are covalent N-N and N-H bonds. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：582 / 586

页数：5

共 50 条

[31] Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers
Jursic, BS
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 507 : 185 - 192
[32] Insight into the structural, elastic, electronic and thermal properties of YMgX4 (X = Co, Ni and Cu) from ab initio calculations
Hoat, D. M.
Rivas Silva, J. F.
Mendez Blas, A.
MATERIALS RESEARCH EXPRESS, 2018, 5 (06):
[33] Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure
Liu, K., 1600, American Institute of Physics Inc. (114):
[34] Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure
Liu, Ke
Wang, Shan-Min
Zhou, Xiao-Lin
Chang, Jing
JOURNAL OF APPLIED PHYSICS, 2013, 114 (06)
[35] Structural and electronic properties of novel nanoscale C4nS4n molecules
Demiralp, E
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 635 : 125 - 131
[36] Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase M4AlB4 compounds (M = Cr, Mo, W)
Jinjiang Joint Institute of Microelectronics, College of Physics and Information Engineering, Fuzhou University, Fuzhou
350108, China
不详
528225, China
不详
VIC
3000, Australia
RSC Adv., 2024, 2 (1186-1194):
[37] Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase M4AlB4 compounds (M = Cr, Mo, W)
Lu, Yaoping
Li, Titao
Li, Kangjie
Hao, Derek
Chen, Zuxin
Zhang, Haizhong
RSC ADVANCES, 2024, 14 (02) : 1186 - 1194
[38] Structural and electronic properties of XP4(X = Ru, Os) compounds
Khan, Muhammad Rizwan
Bu, Kun
Wang, Jian-Tao
SOLID STATE COMMUNICATIONS, 2021, 326
[39] Structural, elastic and electronic properties of atomically thin pyridyne: theoretical predictions
Liu, Chuan
Wang, Shuaishuai
Wang, Xuchun
Ye, Xiangju
Li, Zirong
Wei, Jumeng
Cheng, Ping
Li, Yingjie
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (09) : 5385 - 5391
[40] Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB
Ali, M. A.
Hadi, M. A.
Hossain, M. M.
Naqib, S. H.
Islam, A. K. M. A.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2017, 254 (07):

← 1 2 3 4 5 →