.png){kind=icon}
返回
Polar Metallocenes
.png){kind=icon}
OA
AI
DOI：10.3390/molecules24030486.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn-2(C9H9N)(2) is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30-40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities.
Keyword:
metallocenes
DFT
vdW interactions
polarization
materials design
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
4.6
论文数:
6.5W
被引数:
23.7W
机构
引用论文
分享收藏Half metal ⇆ semiconductor reversible switch in bimetallic sandwich molecular wire via redox reactions.png)
NANO ENERGY
NANO ENERGYIF17.1
PREAI
分享收藏Nonlocal van der Waals density functional made simple and efficient非局部范德华密度泛函变得简单有效PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏State-dependent impact of major volcanic eruptions observed in ice-core records of the last glacial period末次冰期冰芯记录中观测到的主要火山喷发的状态依赖性影响
OAAI
IF0
OAAI分享收藏分享收藏
查看更多内容