The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct...The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.展开更多
A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide (BSb), aluminium antimoni...A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide (BSb), aluminium antimonide (AlSb), gallium antimonide (GaSb) and indium antimonide (InSb) in zineblende phase based on density functional theory (DFT). Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals (FP- L(APWq-lo)) method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.展开更多
Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during c...Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during chlorination process were predicted.Then,the adsorption energy,charge density,electron density difference and density of state of the adsorption structures were calculated and analyzed.The stabilities of the adsorption structures and the charge distributions between atoms were studied.It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2(100)surface,and C was more favorable to the adsorption process.The results show that the adsorption process of Cl2 on TiO2(100)surface was physisorption,and the co-adsorption processes of C or CO with Cl2 on TiO2(100)surface were chemisorptions.展开更多
Heterogenization of organic-macrocyclic metal catalysts is one of the simplest and most efficient methods for effective separation of products and cyclic application of a catalyst.By using an environmentally friendly ...Heterogenization of organic-macrocyclic metal catalysts is one of the simplest and most efficient methods for effective separation of products and cyclic application of a catalyst.By using an environmentally friendly Mn-corrolazine catalyst as the building unit,which can directly oxidize organic substrates under oxygen atmosphere and mild conditions,we theoretically constructed a novel two-dimensional(2D)Mn-corrolazine nanocatalytic material with high catalytic activity.In this material,each Mn atom maintains its electronic configuration in the monomer and can directly activate O2 as the single-atom catalyst(SAC)center to form a radical-like[Mn]-O-O under mild visible-light irradiation conditions.The newly generated[Mn]–O–O can efficiently and selectively oxidize C–H bonds to form alcohol species through H-abstraction and the rebound reaction.Moreover,the catalytic reaction is easily regulated by an external electric field along its intrinsic Mn–O–O reaction axis.The current study provides a theoretical foundation for further experimental studies and practical applications of the Mn-corrolazine-based SAC.展开更多
If the uncertainty principle applies to the Verlinde entropic idea, it leads to a new term in the Newton's second law of mechanics in the Planck's scale. This curious velocity dependent term inspires a frictional fe...If the uncertainty principle applies to the Verlinde entropic idea, it leads to a new term in the Newton's second law of mechanics in the Planck's scale. This curious velocity dependent term inspires a frictional feature of the gravity. In this short letter we address that this new term modifies the effective mass and the Newtonian constant as the time dependent quantities. Thus we must have a running on the value of the effective mass on the particle mass m near the holographic screen and the G. This result has a nigh relation with the Dirac hypothesis about the large numbers hypothesis (L.N.H.). We propose that the corrected entropie terms via Verlinde idea can be brought as a holographic evidence for the authenticity of the Dirac idea.展开更多
文摘The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.
文摘A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide (BSb), aluminium antimonide (AlSb), gallium antimonide (GaSb) and indium antimonide (InSb) in zineblende phase based on density functional theory (DFT). Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals (FP- L(APWq-lo)) method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.
基金Projects(51674052,51974046)supported by the National Natural Science Foundation of ChinaProject(cstc2018jcyjAX0003)supported by the Chongqing Research Program of Basic Research and Frontier Technology,China。
文摘Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during chlorination process were predicted.Then,the adsorption energy,charge density,electron density difference and density of state of the adsorption structures were calculated and analyzed.The stabilities of the adsorption structures and the charge distributions between atoms were studied.It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2(100)surface,and C was more favorable to the adsorption process.The results show that the adsorption process of Cl2 on TiO2(100)surface was physisorption,and the co-adsorption processes of C or CO with Cl2 on TiO2(100)surface were chemisorptions.
文摘Heterogenization of organic-macrocyclic metal catalysts is one of the simplest and most efficient methods for effective separation of products and cyclic application of a catalyst.By using an environmentally friendly Mn-corrolazine catalyst as the building unit,which can directly oxidize organic substrates under oxygen atmosphere and mild conditions,we theoretically constructed a novel two-dimensional(2D)Mn-corrolazine nanocatalytic material with high catalytic activity.In this material,each Mn atom maintains its electronic configuration in the monomer and can directly activate O2 as the single-atom catalyst(SAC)center to form a radical-like[Mn]-O-O under mild visible-light irradiation conditions.The newly generated[Mn]–O–O can efficiently and selectively oxidize C–H bonds to form alcohol species through H-abstraction and the rebound reaction.Moreover,the catalytic reaction is easily regulated by an external electric field along its intrinsic Mn–O–O reaction axis.The current study provides a theoretical foundation for further experimental studies and practical applications of the Mn-corrolazine-based SAC.
文摘If the uncertainty principle applies to the Verlinde entropic idea, it leads to a new term in the Newton's second law of mechanics in the Planck's scale. This curious velocity dependent term inspires a frictional feature of the gravity. In this short letter we address that this new term modifies the effective mass and the Newtonian constant as the time dependent quantities. Thus we must have a running on the value of the effective mass on the particle mass m near the holographic screen and the G. This result has a nigh relation with the Dirac hypothesis about the large numbers hypothesis (L.N.H.). We propose that the corrected entropie terms via Verlinde idea can be brought as a holographic evidence for the authenticity of the Dirac idea.