First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure  

作　　者：逯来玉 魏冬青 陈向荣 姬广富 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [2]College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240 [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 [4]International Centre for Materials Physics, Chinese Acaderny of Sciences, Shenyang 110016

出　　处：《Chinese Physics Letters》2008年第9期3368-3371,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 10776022 and 20773085, and the Fund of Key Laboratory for Shockwave and Detonation Physics under Grant No 9140C6711010805.

摘　　要：Structures and electronic properties of the pentaerythritol （PE） crystal under volume compression up to 0.85V0 are studied by E - V fitting method using density functional theory （DFT）. The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio （c/a） with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C-C and C-H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap （X - G） in the range of the researched compression and the band gap is decreased with compression.Structures and electronic properties of the pentaerythritol （PE） crystal under volume compression up to 0.85V0 are studied by E - V fitting method using density functional theory （DFT）. The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio （c/a） with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C-C and C-H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap （X - G） in the range of the researched compression and the band gap is decreased with compression.

关 键 词：the power-law exponents PRECIPITATION durative abrupt precipitation change 

分 类 号：O623.4[理学—有机化学]