Influence of electron correlation on the electronic structure and magnetism of transition-metal phthalocyanines
There exists an extensive literature on the electronic structure of transition-metal
phthalocyanines (TMPcs), either as single molecules or adsorbed on surfaces, where …
phthalocyanines (TMPcs), either as single molecules or adsorbed on surfaces, where …
Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines
It is established that density functional theory (DFT)+ U is a better choice compared to DFT
for describing the correlated electron metal center in organometallics. The value of the …
for describing the correlated electron metal center in organometallics. The value of the …
Stability, electronic structure, and magnetic moment of vanadium phthalocyanine grafted to the Au (1 1 1) surface
M Mabrouk, JA Majewski - Computational and Theoretical Chemistry, 2021 - Elsevier
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au (1 1 1)
surface are based on ab-initio calculations in the framework of density functional theory. We …
surface are based on ab-initio calculations in the framework of density functional theory. We …
Adsorption of iron phthalocyanine on a Au (111) surface
M Mabrouk, R Hayn, R Ben Chaabane - Russian Journal of Physical …, 2020 - Springer
In the present work, the adsorption configurations, electronic states and magnetism of Fe-Pc
on Au (111) are investigated using first-principles calculations. We showed that the most …
on Au (111) are investigated using first-principles calculations. We showed that the most …
[PDF][PDF] 基于电子顺磁共振的 ZnTPP 激发态及其 TEMPO 各向异性的研究
殷春浩， **佩欣， 侯磊田， 徐振坤， 吴彩**， **少波 - 物理学报, 2014 - wulixb.iphy.ac.cn
为了研究卟啉类敏化剂的光致激发态能量转移和电子转移问题, 本文基于紫外可见光谱仪和电子
顺磁共振波谱仪, 构建了以锌卟啉为研究对象的“锌卟啉-稳态自由基-二甲苯” 实验体系 …
顺磁共振波谱仪, 构建了以锌卟啉为研究对象的“锌卟啉-稳态自由基-二甲苯” 实验体系 …