Geometries, stabilities and electronic properties of bimetallic AlnPdm (n = 1–10, m = 1,2) clusters

2018 ◽  
Vol 32 (07) ◽  
pp. 1850073
Author(s):  
Ya-Fen Li ◽  
Fu-Qiang Zhang ◽  
Fang-Qin Ren ◽  
Wen-Jin Ma

The geometries, stabilities and electronic properties of Al[Formula: see text]Pd[Formula: see text] (n = 1–10, m = 1, 2) have been systematically investigated by using the DFT method at B3PW91/GENECP level. The optimized results indicate that the lowest-energy structures of Al[Formula: see text]Pd clusters prefer to form three-dimensional (3D) structures and the Pd atom occupies a peripheral position of Al[Formula: see text]Pd clusters. The most stable Al[Formula: see text]Pd2 clusters can be obtained by adding one Al atom to the most stable structure of Al[Formula: see text]Pd2 clusters except for n = 7 and 10. The two Pd atoms are found to occupy the exclusive surface sites. The analysis of stabilities reveals that Al3Pd[Formula: see text] and Al7Pd[Formula: see text] clusters are more stable than their neighbors. The doping of Pd atoms enhances the stabilities of aluminum clusters. The charges always transfer from Al atoms to Pd atoms in Al[Formula: see text]Pd[Formula: see text] clusters. There exists strong spd orbital hybridization between Pd and Al. The results of polarizability imply that the nucleus and electron cloud of these clusters are easily affected by the external field and the nonlinear optical effect of Al[Formula: see text]Pd and Al[Formula: see text]Pd2 clusters is enhanced with the increase of cluster size.

2021 ◽  
Vol 33 (44) ◽  
pp. 2170351
Author(s):  
Zhiyuan Han ◽  
Shiyong Zhao ◽  
Jiewen Xiao ◽  
Xiongwei Zhong ◽  
Jinzhi Sheng ◽  
...  

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.


2020 ◽  
Vol 24 (10) ◽  
pp. 1208-1214
Author(s):  
Hamideh Tasharofi ◽  
Maryam Daghighi Asli ◽  
Parisa Rajabali Jamaat

Recently the three-dimensional structure of verdoheme heme oxygenase complex was revealed. However, many parameters of verdoheme heme oxygenase’s complex structure and their role and function on Heme degradation were unknown. In this work the structure of iron verdoheme in complex with heme oxygenase was compared by the density functional theory (DFT)-based B3LYP method using the 6-31G basis set. Many parameters such as charge of verdoheme and iron as central metal, electron distribution, spin multiplicity of the molecule and proximal substituents effects on verdoheme ring stabilization and their arrangement are discussed and compared for twelve different conformations of the molecules to find the most energetically stable states.


2019 ◽  
Vol 21 (37) ◽  
pp. 20981-20987
Author(s):  
Jie Zhang ◽  
Huijun Liu ◽  
Yun Gao ◽  
Xiaohong Xia ◽  
Zhongbing Huang

We identify a semiconducting 2D electronic material, single-layer AsB, which has a suitable direct bandgap of 1.18 eV. Its frontiers state is sp2 orbital hybridization, which can be effectively tuned by layer thickness, stacking order and strain.


2012 ◽  
Vol 1479 ◽  
pp. 15-20
Author(s):  
Juan M. Montejano-Carrizales ◽  
Faustino Aguilera-Granja ◽  
Ricardo A. Guirado-López

ABSTRACTWe present extensive pseudopotential density functional theory calculations dedicated to analyze the stability, electronic properties, and structural isomerism in Cu6 clusters. We consider structures of different symmetries and charge states. Our total energy calculations reveal a strong competition between two- and three-dimensional atomic arrays, the later being mostly energetically preferred for the anionic structures. The bond lengths and electronic spectra strongly depend on the local atomic environment, a result that is expected to strongly influence the catalytic activity of our clusters. Using the nudged elastic band method we analyze the interconversion processes between different Cu6 isomers. Complex atomic relaxations are obtained when we study the transition between different cluster structures; however relatively small energy barriers of approximately 0.3 eV accompany the atomic displacements. Interestingly, we obtain that by considering positively charged Cu6+ systems we reduce further the energy barriers opposing the interconversion process. The previous results could imply that, under a range of experimental conditions, it should be possible to observe different Cu6cluster structures in varying proportions.


Nano Letters ◽  
2013 ◽  
Vol 13 (11) ◽  
pp. 5303-5310 ◽  
Author(s):  
Pierre Corfdir ◽  
Barbara Van Hattem ◽  
Emanuele Uccelli ◽  
Sònia Conesa-Boj ◽  
Pierre Lefebvre ◽  
...  

2014 ◽  
Vol 4 (1) ◽  
Author(s):  
Zhen-Kun Tang ◽  
Yan-Ning Zhang ◽  
Deng-Yu Zhang ◽  
Woon-Ming Lau ◽  
Li-Min Liu

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