The effect of molecular impurities CO and CH4 on the structural characteristics of the C60 fullerene around the orientational phase transition

2012 ◽  
Vol 38 (3) ◽  
pp. 221-226 ◽  
Author(s):  
N. A. Aksenova ◽  
N. N. Galtsov ◽  
A. I. Prokhvatilov
Keyword(s):  
Phase Transition ◽  
Structural Characteristics ◽  
C60 Fullerene ◽  
Orientational Phase Transition

Numerical Evidence of an Embryonic Orientational Phase Transition in Small Nitrogen Clusters

1996 ◽  
Vol 76 (23) ◽  
pp. 4336-4339 ◽  
Author(s):  
Jean-Bernard Maillet ◽  
Anne Boutin ◽  
Alain H. Fuchs
Keyword(s):  
Phase Transition ◽  
Numerical Evidence ◽  
Orientational Phase Transition

Investigation of the electronic distribution in the octahedral sites of solid C60 through the 260 K orientational phase transition

1995 ◽  
Vol 232 (1-2) ◽  
pp. 22-26 ◽  
Author(s):  
J.W. Dykes ◽  
W.D. Mosley ◽  
P.A. Sterne ◽  
J.Z. Liu ◽  
R.N. Shelton ◽  
...  
Keyword(s):  
Phase Transition ◽  
Octahedral Sites ◽  
Electronic Distribution ◽  
Orientational Phase Transition

scholarly journals Распространение поверхностной магнитоупругой волны в ферромагнетике в области ориентационного фазового перехода

2020 ◽  
Vol 62 (6) ◽  
pp. 851
Author(s):  
И.В. Мальцев ◽  
И.В. Бычков ◽  
Д.А. Кузьмин ◽  
В.Г. Шавров
Keyword(s):  
Phase Transition ◽  
Group Velocity ◽  
Yttrium Iron Garnet ◽  
Transition Point ◽  
Phase Transition Point ◽  
Yttrium Iron ◽  
Orientational Phase Transition ◽  
Velocity Changes ◽  
Iron Garnet ◽  
Magnetoelastic Surface

In this paper, we have studied the dependencies of group velocity and damping of magnetoelastic surface waves on the frequency at various external magnetic fields and propagation angles. The group velocity spikes occur at frequencies at which the damping peaks of the surface wave are detected. The behavior of a surface magnetoelastic wave in the vicinity of the orientational phase transition was also investigated. At the phase transition point, the group velocity changes by 1%. Dependences of the damping along the surface at various propagation angles point out on the nonreciprocal nature of the wave. All dependencies in this work were obtained using computer modeling. The parameters of the ferromagnet are taken typical for yttrium-iron garnet.

Orientational phase transition in solidC60

2000 ◽  
Vol 61 (5) ◽  
pp. 3143-3146 ◽  
Author(s):  
T. I. Schelkacheva ◽  
E. E. Tareyeva
Keyword(s):  
Phase Transition ◽  
Orientational Phase Transition

scholarly journals DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers

Polymers ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 1207
Author(s):  
Quoc-Trung Vu ◽  
Thi-Thuy-Duong Tran ◽  
Thuy-Chinh Nguyen ◽  
Thien Vuong Nguyen ◽  
Hien Nguyen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Conjugated Polymers ◽  
Bond Length ◽  
Density Functional ◽  
Structural Characteristics ◽  
Side Chain ◽  
Electronic Density ◽  
Energy Field ◽  
Energy Bandgap

Conjugated polymers are promising materials for various cutting-edge technologies, especially for organic conducting materials and in the energy field. In this work, we have synthesized a new conjugated polymer and investigated the effect of distance between bond layers, side-chain functional groups (H, Br, OH, OCH3 and OC2H5) on structural characteristics, phase transition temperature (T), and electrical structure of C13H8OS using Density Functional Theory (DFT). The structural characteristics were determined by the shape, network constant (a, b and c), bond length (C–C, C–H, C–O, C–S, C–Br and O–H), phase transition temperatures, and the total energy (Etot) on a base cell. Our finding shows that the increase of layer thickness (h) of C13H8OS–H has a negligible effect on the transition temperature, while the energy bandgap (Eg) increases from 1.646 eV to 1.675 eV. The calculation of bond length with different side chain groups was carried out for which C13H8OS–H has C–H = 1.09 Å; C13H8OS–Br has C–Br = 1.93 Å; C13H8OS–OH has C–O = 1.36 Å, O–H = 0.78 Å; C13H8OS–OCH3 has C–O = 1.44 Å, O–H =1.10 Å; C13H8OS–OC2H5 has C–O = 1.45 Å, C–C = 1.51Å, C–H = 1.10 Å. The transition temperature (T) for C13H8OS–H was 500 K < T < 562 K; C13H8OS–Br was 442 K < T < 512 K; C13H8OS–OH was 487 K < T < 543 K; C13H8OS–OCH3 was 492 K < T < 558 K; and C13H8OS–OC2H5 was 492 K < T < 572 K. The energy bandgap (Eg) of Br is of Eg = 1.621 eV, the doping of side chain groups H, OH, OCH3, and OC2H5, leads to an increase of Eg from 1.621 eV to 1.646, 1.697, 1.920, and 2.04 eV, respectively.

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