scholarly journals Transformation of addimers >Ge=GeGe=SiSi=Si< on the relaxed side of Si (001) (4 × 2)

Surface ◽  
2021 ◽  
Vol 13(28) ◽  
pp. 66-74
Author(s):  
M. I. Terebinska ◽  
◽  
O. I. Tkachuk ◽  
A. M. Datsyuk ◽  
O. V. Filonenko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Beam Epitaxy ◽  
Energy Barrier ◽  
Density Functional ◽  
Molecular Beam ◽  
Functional Theory ◽  
Crystalline Surface ◽  
Degenerate States ◽  
Method Of Density Functional ◽  
And Diffusion

By the method of density functional theory (B3LYP, 6-31G **) three types of displacements are calculated, namely oscillations as a whole, rotation and diffusion of dimers > Ge = Ge <, > Ge = Si < and > Si = Si <, which are formed on the crystalline surface of Si (001) (4×2) during the deposition of germanium atoms under conditions of molecular beam epitaxy. Calculations of angles of buckling of addimers are carried out. It is shown that when the addimers as a whole oscillate around the equilibrium position, the energy barriers are quite low, the highest of them occurs for a mixed addimer > Si = Ge <. Pure adders > Ge = Ge < and > Si = Si < oscillate between two degenerate states with an energy barrier of 0.042 and 0.014 eV, respectively. The structures of the transition state and the intermediate when the addimer > Ge = Ge < is moved between adjacent cells in the approximation of the constant bond length > Ge = Ge < are obtained. As calculations have shown, all transformations of surface dimers occur with relatively small activation energies, the numerical values of which agree satisfactorily with the results of STM experiments available in the literature.

scholarly journals Stability and magnetic properties of isomorphous substituted Si7-xMnx+

2018 ◽  
Vol 56 (1) ◽  
pp. 64
Author(s):  
Nguyen Thanh Tung ◽  
Nguyen Thi Mai ◽  
Ngo Tuan Cuong
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Basis Set ◽  
Pentagonal Bipyramid ◽  
Functional Theory ◽  
Electronic Configurations ◽  
Method Of Density Functional ◽  
Optimized Geometries

The optimized geometries, stability, and magnetic properties of cationic clusters Si7+, Si6Mn+, and Si5Mn2+ have been determined by the method of density functional theory using the B3P86/6-311+G(d) functional/basis set. Their electronic configurations have been analyzed to understand the influence of substituting Si atoms by Mn atoms on the structural and magnetic aspects of Si7+. It is shown that the manganese dopant does not alter the structure of the silicon host but significantly changes its stability and magnetism. In particular, while the magnetic moment of Si7+ is 1 mB, Si5Mn2+ exhibits a strong magnetic moment of 9 mB and that of Si6Mn+ takes a relatively high value of 4 mB. Among studied clusters, the pentagonal bipyramid Si5Mn2+ is assigned as the most stable one.

scholarly journals Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 197
Author(s):  
Si-Mei Fu ◽  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Gang-Sen Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Energy Barrier ◽  
Density Functional ◽  
Model Compound ◽  
Theoretical Study ◽  
Cobalt Oxides ◽  
State Change ◽  
Pyrolysis Process ◽  
Functional Theory

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

Molecular Dynamics Simulation of Germanium Nanoparticles

2003 ◽  
Vol 769 ◽  
Author(s):  
Sang H. Yang ◽  
Rajiv J. Berry
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Method ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Bulk Properties ◽  
Lattice Constants ◽  
Semiconductor Thin Films ◽  
Method Of Density Functional

AbstractNanoparticles are known to melt at temperatures well below the bulk melting point. This behavior is being exploited for the recrystallization of Germanium to form large-grain semiconductor thin films on flexible and low temperature substrates. The melting of Ge nanoparticles as a function of size was investigated using the ab-initio Harris functional method of density functional theory (DFT).The DFT code was initially evaluated for its ability to predict the bulk properties of crystalline Ge. A conjugate gradient method was employed for minimizing the multiphase atomic positional parameters of the diamond, BC8 and ST12 structures. The computed lattice constants, bulk moduli, and internal atomic positional parameters were found to agree well with other calculations and with reported experimental results.A constant temperature Nose-Hoover thermostat was added to the DFT code in order to compute thermal properties via molecular dynamics. The simulations were tested on a 13-atom Ge cluster, which was found to melt at 820 K. Further heating resulted in the cluster breaking up into two smaller clusters, which remained stable up to 1300K.

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON α-Cr2O3 (0001) SURFACE

2016 ◽  
Vol 23 (05) ◽  
pp. 1650037
Author(s):  
FRANK MALDONADO ◽  
ARVIDS STASHANS
Keyword(s):  
Density Functional Theory ◽  
Benzoyl Peroxide ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Atomic Displacements ◽  
Dft Modeling ◽  
Crystalline Surface ◽  
Adsorption Energies

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ([Formula: see text]-Cr2O[Formula: see text] (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to [Formula: see text]0.16 and [Formula: see text]0.48[Formula: see text]eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.

Sign in / Sign up

Export Citation Format

Share Document