Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

2001 ◽  
Vol 84 (5) ◽  
pp. 592-600 ◽  
Author(s):  
Y. Kitagawa ◽  
T. Soda ◽  
Y. Shigeta ◽  
S. Yamanaka ◽  
Y. Yoshioka ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Effective Exchange ◽  
Hybrid Density Functional

Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method

2002 ◽  
Vol 376 (1) ◽  
pp. 347-352 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Masamichi Nishino ◽  
Takashi Kawakami ◽  
Yasunori Yoshioka ◽  
Kizashi Yamaguchi
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Magnetic Interactions ◽  
Theoretical Studies ◽  
Hybrid Density Functional

Theoretical Study of CN Radicals Chemisorption on the Electronic Properties of BC2N Nanotube

2017 ◽  
Vol 48 ◽  
pp. 38-48 ◽  
Author(s):  
Batoul Makiabadi ◽  
Mohammad Zakarianezhad ◽  
Shahin Mohammadzamani
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Band Gap Energy ◽  
Functional Method ◽  
Basis Set ◽  
Hybrid Density Functional ◽  
Cn Radicals ◽  
Covalent Nature

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

scholarly journals Computer Simulation of Small Magnetic Clusters of 3d-Transition Metals of the Iron Subgroup Using the Hybrid Density Functional Method

2020 ◽  
pp. 21-26
Author(s):  
S.A. Beznosyuk ◽  
A.G. Blyum ◽  
M.S. Zhukovsky ◽  
T.M. Zhukovsky ◽  
А.S. Masalimov
Keyword(s):  
Experimental Data ◽  
Density Functional ◽  
Density Functional Method ◽  
Calculated Data ◽  
Functional Method ◽  
Binding Energies ◽  
Basis Set ◽  
Magnetic Clusters ◽  
Spin Multiplicity ◽  
Hybrid Density Functional

This paper presents the results of s study focused on the stability of small 3d-transition-metal magnetic clusters (metals of an iron subgroup) in spin-polarized states using the hybrid density functional method. Computer modeling and full variational optimization of geometric structures of clusters were performed for various values of the spin multiplicity of electronic states. The binding energies, the bond lengths, and the frequencies of atomic zero-point vibrations in small clusters with a nuclearity of n = 2, 3, 4, 5, 6 were calculated depending on the metal (Fe, Co, Ni) and spin multiplicity M in the zero-charge state. The calculations were carried out using the hybrid density functional B3LYP method in the def2-TZVP basis set of the ORCA package algorithms. A comparison of the calculated results with the available experimental data is presented. It is shown that the calculated data obtained by the hybrid density functional method are in satisfactory agreement with the experimental data for “naked” clusters in inert media both for the spin multiplicity of the ground state and for the energy of atomic shock dissociation of clusters in inert gas flows.

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