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1.
Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer 下载免费PDF全文
The density functional theory (B3LYP, B3P86) and the quadratic
configuration-interaction method including single and double
substitutions (QCISD(T), QCISD) presented in Gaussian03 program
package are employed to calculate the equilibrium internuclear
distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the
harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ +
}_{\rm g}$ state of sodium dimer in a number of basis sets. The
conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and
$\omega _{\rm e}$ results can be attained at the
QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at
this level of theory for this state is obtained over a wide
internuclear separation range from 0.16 to 2.0~nm and is fitted to
the analytic Murrell--Sorbie function. The spectroscopic parameters
$D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$,
$\omega _{\rm e}\chi _{\rm e}$,
$\alpha _{\rm e}$
and $B_{\rm e}$ are calculated to be 0.7219~eV,
0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$,
0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good
agreement with the measurements. With the potential obtained at the
QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational
states is found when $J=0$ by solving the radial Schr\"{o}dinger equation
of nuclear motion. The vibrational level, corresponding classical turning
point and inertial rotation constant are computed for each vibrational
state. The centrifugal distortion constants
($D_{\upsilon }\, H_{\upsilon }$,
$L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are
reported for the first time for the first 31 vibrational states when $J=0$. 相似文献
2.
Study on spectroscopic parameters and molecular constants of HCl(X~1Σ~+) molecule by using multireference configuration interaction approach 下载免费PDF全文
Equilibrium internuclear separations, harmonic frequencies
and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$
molecule are investigated by using the highly accurate valence
internally contracted multireference configuration interaction
(MRCI) approach in combination with a series of
correlation-consistent basis sets in the valence range. The PECs are
all fitted to the Murrell--Sorbie function, and they are used to
accurately derive the spectroscopic parameters ($D_{\rm e}$,
$D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm
e})$. Compared with the available measurements, the PEC obtained at
the basis set, aug-cc-pV5Z, is selected to investigate the
vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm
e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm
e}$ and $B_{\rm e}$ at this basis set are 4.4006~eV, 4.5845~eV,
0.12757~nm, 2993.33~cm$^{ - 1}$, 52.6273~cm$^{ - 1}$, 0.2981~cm$^{ -
1}$ and 10.5841~cm$^{ - 1}$, respectively, which almost perfectly
conform to the available experimental results. With the potential
determined at the MRCI/aug-cc-pV5Z level of theory, by numerically
solving the radial Schr\"{o}dinger equation of nuclear motion in the
adiabatic approximation, a total of 21 vibrational levels are
predicted. Complete vibrational levels, classical turning points,
inertial rotation and centrifugal distortion constants are
reproduced, which are in excellent agreement with the available
Rydberg--Klein--Rees data. Most of these theoretical vibrational
manifolds are reported for the first time to the best of our
knowledge. 相似文献
3.
The Ni/4H-SiC Schottky barrier diodes (SBDs) and transfer length
method (TLM) test patterns of Ni/4H-SiC Ohmic contacts were
fabricated, and irradiated with 1~MeV electrons up to a dose of
3.43× 1014~e/cm-2. After radiation, the forward
currents of the SBDs at 2~V decreased by about 50%, and the
reverse currents at -200~V increased by less than 30%. Schottky
barrier height (φ B ) of the Ni/4H-SiC SBD increased
from 1.20~eV to 1.21~eV under 0~V irradiation bias, and decreased
from 1.25~eV to 1.19~eV under -30~V irradiation bias. The
degradation of φ B could be explained by the variation
of interface states of Schottky contacts. The on-state resistance
(Rs) and the reverse current increased with the dose, which
can be ascribed to the radiation defects in bulk material. The
specific contact resistance (\rhoc) of the Ni/SiC Ohmic
contact increased from 5.11× 105~Ωega.cm2 to 2.97× 10-4~Ωega.cm2. 相似文献
4.
Effect of substrate temperature on the growth and properties of boron-doped microcrystalline silicon films 下载免费PDF全文
Highly conductive boron-doped hydrogenated microcrystalline silicon (\mu
c-Si:H) films are prepared by very high frequency plasma enhanced chemical
vapour deposition (VHF PECVD) at the substrate temperatures $T_{\rm S})$
ranging
from 90$^\circ$C to 270$^\circ$C. The effects of $T_{\rm S}$ on the growth and
properties of the films are investigated. Results indicate that the growth
rate, the electrical (dark conductivity, carrier concentration and Hall
mobility) and structural (crystallinity and grain size) properties are all
strongly dependent on $T_{\rm S}$. As $T_{\rm S}$ increases, it is
observed that 1)
the growth rate initially increases and then arrives at a maximum value of
13.3 nm/min at $T_{\rm S}$=210$^\circ$C, 2) the crystalline volume fraction
($X_{\rm c})$ and the grain size increase initially, then reach their maximum
values at $T_{\rm S}$=140$^\circ$C, and finally decrease, 3) the dark
conductivity ($\sigma _{\rm d})$, carrier concentration and Hall mobility have
a similar dependence on $T_{\rm S}$ and arrive at their maximum values at
$T_{\rm S}$=190$^\circ$C. In addition, it is also observed that at a lower
substrate temperature $T_{\rm S}$, a higher dopant concentration is required in
order to obtain a maximum $\sigma _{\rm d}$. 相似文献
5.
Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^+ and A^2Л states of CN radical 下载免费PDF全文
This paper calculates the equilibrium structure and the potential energy functions of the ground state (X^2∑^+) and the low lying excited electronic state (A^2Л) of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency (ωe) and other spectroscopic constants (ωeχe, βe and αe) are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function. 相似文献
6.
Novel material for nonvolatile ovonic unified memory (OUM)-Ag11In12Te26Sb51 phase change semiconductor 下载免费PDF全文
In this paper, Ag_{11}In_{12}Te_{26}Sb_{51} phase change semiconductor films have been prepared by dc sputtering. The crystallization behaviour of amorphous Ag_{11}In_{12}Te_{26}Sb_{51} thin films was investigated by using differential scanning calorimetry and x-ray diffraction. It was found that the crystallization temperature is about 483K and the melting temperature is 754.8K and the activation energy for crystallization, E_a, is 2.07eV. The crystalline Ag_{11}In_{12}Te_{26}Sb_{51} films were obtained using initializer. The initialization conditions have a great effect on the sheet resistance of Ag_{11}In_{12}Te_{26}Sb_{51} films. We found that the effect of the initialization condition on the sheet resistance can be ascribed to the crystallinity of Ag_{11}In_{12}Te_{26}Sb_{51} films. The sheet resistance of the amorphous (R_{amo}) film is found to be larger than 1×10^6Ω and that of the crystalline (R_{cry}) film lies in the range from about 10^3 to 10^4Ω. So we have the ratio R_{amo}/R_{cry}=10^2~10^3, which is sufficiently large for application in memory devices. 相似文献
7.
Effect of R substitution on magnetic properties and magnetocaloric effects of La1-xRxFe11.5Si1.5 compounds with R=Ce, Pr and Nd 下载免费PDF全文
<正>Magnetic properties and magnetocaloric effects of La1-xRxFe1105 Si9105)(R=Pr,(0≤x≤0.5);R = Ce and Nd, (0≤x≤0.3)) compounds are investigated.Partially replacing La with R = Ce,Pr and Nd in La1-xRxFe11.5Si1.5 leads to a reduction in Curie temperature due to the lattice contraction.The substitution of R for La causes an enhancement in field-induced itinerant electron metamagnetic transition,which leads to a remarkable increase in magnetic entropy change△Sm and also in hysteresis loss.However,a high effective refrigerant capacity RCeff is still maintained in La1-xRxFe11.5Si1.5.In the present samples,a large△Sm and a high RCeff have been achieved simultaneously. 相似文献
8.
Equilibrium parameters of ozone, such as equilibrium geometry
structure parameters, force constants and dissociation energy are
presented by CBS-Q
{\it ab initio} calculations. The calculated equilibrium geometry structure
parameters and energy are in agreement with the corresponding
experimental values. The potential energy function of ozone with a
C离解能;空气;能量表面;地面 ozone, potential energy surface, barrier, dissociation
energy Project supported by the National Natural Science
Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific
Research Fund of Sichuan Provincial Education Department, China (Grant
No~2006A131). 2006-10-08 Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle (θ) fixed, and the contour of O3 potential for O rotating around O1-O (R1), with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed. 相似文献
9.
Thickness-dependent magnetic properties in Pt/[Co/Ni]n multilayers with perpendicular magnetic anisotropy 下载免费PDF全文
Chunjie Yan 《中国物理 B》2023,32(1):17503-017503
We systematically investigated the Ni and Co thickness-dependent perpendicular magnetic anisotropy (PMA) coefficient, magnetic domain structures, and magnetization dynamics of Pt(5 nm)/[Co($t_{\rm Co}$)/Ni($t_{\rm Ni}$)]$_{5}$/Pt(1 nm) multilayers by combining the four standard magnetic characterization techniques. The magnetic-related hysteresis loops obtained from the field-dependent magnetization $M$ and anomalous Hall resistivity (AHR) $\rho_{{xy}}$ showed that the two serial multilayers with $t_{\rm Co} = 0.2$ nm and 0.3 nm have the optimum PMA coefficient $K_{\rm U}$ as well as the highest coercivity $H_{\rm C}$ at the Ni thickness $t_{\rm Ni}= 0.6 $ nm. Additionally, the magnetic domain structures obtained by magneto-optic Kerr effect (MOKE) microscopy also significantly depend on the thickness and $K_{\rm U}$ of the films. Furthermore, the thickness-dependent linewidth of ferromagnetic resonance is inversely proportional to $K_{\rm U}$ and $H_{\rm C}$, indicating that inhomogeneous magnetic properties dominate the linewidth. However, the intrinsic Gilbert damping constant determined by a linear fitting of the frequency-dependent linewidth does not depend on the Ni thickness and $K_{\rm U}$. Our results could help promote the PMA [Co/Ni] multilayer applications in various spintronic and spin-orbitronic devices. 相似文献
10.
Probing the medium effect and isospin dependence of the in-medium nucleon--nucleon cross section in heavy ion collisions 下载免费PDF全文
Probing in-medium nucleon-nucleon (NN) cross section σ1/NN(α) in heavy ion collisions has been investigated by means of the isospin-dependent quantum molecular dynamics (IQMD) with the isospin- and momentum-dependent interaction (IMDI(T)). It is found that there are the very obvious medium effect and the sensitive isospin-dependence of nuclear stopping R on the in-medium NN cross section α1/NN(α) in the nuclear reactions induced by halo-neutron projectile and the same-mass stable projectile. However, R induced by the neutron-halo projectile is obviously lower than that induced by the corresponding stable projectile. In particular, there is a very obvious dependence of R on the medium effect of σ1/NN(α) in the whole beam energy region for the above two kinds of projectiles. Therefore, the comparison between the results of R's in the reactions induced by the neutron-halo projectile and the corresponding same-mass stable projectile is a more favourable probe for extracting the information of σ1/NN(α) because of adding a new judgement.[第一段] 相似文献
11.
Characteristics and parameter extraction for NiGe/n-type Ge Schottky diode with variable annealing temperatures 下载免费PDF全文
Current transport mechanism in Ni-germanide/n-type Ge
Schottky diodes is investigated using current--voltage
characterisation technique with annealing temperatures from 300~\duto 500~\du. Based on the current transport model, a simple method to
extract parameters of the NiGe/Ge diode is presented by using the
$I$--$V$ characteristics. Parameters of NiGe/n-type Ge Schottky
diodes fabricated for testing in this paper are as follows: the
ideality factor $n$, the series resistance $R_{\rm s}$, the
zero-field barrier height $\phi _{\rm b0}$, the interface state
density $D_{\rm it}$, and the interfacial layer capacitance $C_{\rm
i}$. It is found that the ideality factor $n$ of the diode increases
with the increase of annealing temperature. As the temperature
increases, the interface defects from the sputtering damage and the
penetration of metallic states into the Ge energy gap are
passivated, thus improving the junction quality. However, the
undesirable crystallisations of Ni-germanide are observed together
with NiGe at a temperature higher than 400~\du. Depositing a very
thin ($\sim $1~nm) heavily Ge-doped $n^{+}$ Ge intermediate layer
can improve the NiGe film morphology significantly. 相似文献
12.
State-to-state dynamics of reactions H+DH'(v=0,j=0)→HH'(v',j')+D/HD(v',j')+H'with time-dependent quantum wave packet method 下载免费PDF全文
《中国物理 B》2021,30(7):73102-073102
State-to-state time-dependent quantum dynamics calculations have been carried out to study H+DH'→HH'+D/HD+H' reactions on BKMP2 surface.The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results,moreover the rotational state-resolved reaction cross sections of H+DH'→HH‘+D at collision energy Ec=0.5 eV are closer to the experimental values than the ones calculated by Chao et al [J.Chem.Phys.117 8341(2002)],which proves the higher precision of the quantum calculation in this work.In addition,the state-to-state dynamics of H+DH'→ HD'+H reaction channel have been discussed in detail,and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly. 相似文献
13.
High energy electron radiation effect on Ni and Ti/4H-SiCSchottky barrier diode at room temperature 下载免费PDF全文
This paper reports that Ni and Ti/4H-SiC Schottky barrier diodes
(SBDs) were fabricated and irradiated with 1~MeV electrons up to a
dose of 3.43×1014~e/cm2. After radiation, the Schottky
barrier height φ B of the Ni/4H-SiC SBD increased from
1.20~eV to 1.21~eV, but decreased from 0.95~eV to 0.94~eV for the
Ti/4H-SiC SBD. The degradation of φ B could be
explained by interface states of changed Schottky contacts. The
on-state resistance RS of both diodes increased with the
dose, which can be ascribed to the radiation defects. The reverse
current of the Ni/4H-SiC SBD slightly increased, but for the Ti/4H-SiC
SBD it basically remained the same. At room temperature,
φ B of the diodes recovered completely after one week,
and the RS partly recovered. 相似文献
14.
It has been confirmed that glass-forming ability (GFA) of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region interval (T1 - Tg) characterized by the normalized parameter of Tg/T1 could reflect the stability of glass-forming liquids at the equilibrium state, whilst the normalization of supercooled liquid region △Tx=(Tx - Tg), i.e. △Tx/Tx (wherein T1 is the liquidus temperature, Tg the glass transition temperature, and Tx the onset crystallization temperature) could indicate the crystallization resistance during glass formation. Thus, a new parameter, defined as ζ = Tg/T1+△Tx/Tx is established to predict the GFA of supercooled liquids. In comparison with other commonly used criteria, this parameter demonstrates a better statistical correlation with the GFA for various glass-forming systems including metallic glasses, oxide glasses and cryoprotectants. 相似文献
15.
It has been confirmed that glass-forming ability (GFA) of
supercooled liquids is related to not only liquid phase stability
but also the crystallization resistance. In this paper, it is found
that the liquid region interval ($T_{\rm l}-T_{\rm g})$
characterized by the normalized parameter of $T_{\rm g}$/$T_{\rm l}$
could reflect the stability of glass-forming liquids at the
equilibrium state, whilst the normalization of supercooled liquid
region $\Delta T_{\rm x}$=($T_{\rm x}-T_{\rm g})$, i.e. $\Delta
T_{\rm x}$/$T_{\rm x}$ (wherein $T_{\rm l}$ is the liquidus
temperature, $T_{\rm g}$ the glass transition temperature, and
$T_{\rm x}$ the onset crystallization temperature) could indicate
the crystallization resistance during glass formation. Thus, a new
parameter, defined as $\xi =T_{\rm g}$/$T_{\rm l}+\Delta T_{\rm
x}$/$T_{\rm x}$ is established to predict the GFA of supercooled
liquids. In comparison with other commonly used criteria, this
parameter demonstrates a better statistical correlation with the GFA
for various glass-forming systems including metallic glasses, oxide
glasses and cryoprotectants. 相似文献
16.
本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系. 相似文献
17.
In the framework of density functional theory, using the plane-wave
pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both
wurtzite and zinc-blende AlN is studied by the supercell approach.
The atom configuration, density of states, and formation energies of
various charge states are calculated. Two defect states are
introduced by the defect, which are a doubly occupied single state
above the valance band maximum (VBM) and a singly occupied triple
state below the conduction band minimum (CBM) for wurtzite AlN and
above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep
donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A
thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom
{{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low
formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite
and zinc-blende structure respectively, which may have a wide shift
to the low energy side if atoms surrounding the defect are not fully
relaxed. Several other transition levels appear in the upper part of
the bandgap. The number of these levels decreases with the structure
relaxation. However, these levels are unimportant to AlN properties
because of their high formation energy. 相似文献
18.
This paper calculates the transition wavelengths and probabilities
of the two-electron and one-photon (TEOP) transition from the
$(3{\rm s}^{-1}_{1/2}4{\rm d}_{j})_{J=1,2}$ to $(3{\rm
p}^{-1}_{3/2}4{\rm s}_{1/2})_{J=1}$ and the $(3{\rm
p}^{-1}_{1/2}4{\rm s}_{1/2})_{J=1}$ to $(3{\rm d}^{-1}_{j}4{\rm
d}_{j'})_{J=1,2}$ for highly charged Ni-like ions with atomic number
$Z$ in the range $47\leq Z\leq92$. In the calculations, the
multi-configuration Dirac--Fock method and corresponding program
packages GRASP92 and REOS99 were used, and the relativistic effects,
correlation effects and relaxation effects were considered
systematically. It is found that the TEOP transitions are very
sensitive to the correlation of electrons, and the probabilities
will be enhanced sharply in some special $Z$ regions along the
isoelectronic sequence. The present TEOP transition wavelengths are
compared with the available data from some previous publications,
good agreement is obtained. 相似文献
19.
Based on the MIS model, a simple method to extract parameters of
SiC Schottky diodes is presented using the $I$-$V$ characteristics.
The interface oxide capacitance $C_\i$ is extracted for the first time,
as far as we know. Parameters of 4H-SiC Schottky diodes fabricated
for testing in this paper are: the ideality factor $n$, the series
resistance $R_{\rm s}$, the zero-field barrier height $\phi_{\rm B0}$,
the interface state density $D_{\rm it}$, the interface oxide
capacitance $C_\i$ and the neutral level
of interface states $\phi_0$. 相似文献
20.
Potential energy curves and analytical potential energy functions of the metastable states of B2^++ 下载免费PDF全文
The multi-reference configuration interaction method and aug-cc-pvqz (AVQZ) have been used to calculate potential energy curves (PECs) of the singlet and triplet states of the riu and rig symmetry of B2++. All of the four states (^l∏u, ^1∏g, ^3∏u and ^3∏g) are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions (APEFs) of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion. 相似文献