Electronic and structural properties of dense liquid and amorphous nitrogen

被引：40

作者：

Boates, Brian ^{[1
]}

Bonev, Stanimir A.

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 17期

基金：

加拿大自然科学与工程研究理事会;

关键词：

FLUID NITROGEN; NONMOLECULAR PHASE; HIGH-PRESSURES; HIGH-DENSITIES; TEMPERATURES; TRANSITION; STATE; POLYMERS; GPA;

D O I：

10.1103/PhysRevB.83.174114

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. Upon polymerization, the liquid becomes metallic, similar to what has been reported for the higher temperature atomic fluid. An explanation of the electronic properties of the transformed liquids and the differences with the electronic properties of insulating solid cubic-gauche nitrogen is given based on the structure and bonding character of these phases. The mechanism responsible for charge transport in polymeric nitrogen systems is examined in order to understand the semiconducting nature of low-temperature amorphous nitrogen.

引用

页数：7

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