Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In thi...Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In this study,the crystal structure analysis by particle swarm optimization(CALYPSO)approach is used for the global minimum search,which is followed by first-principles calculations,to detect an obvious dimerization tendency in Mo_(n)(n=2-18)clusters when the 4s and 4p semicore states are not regarded as the valence states.Further,the clusters with even number of atoms are usually magic clusters with high stability.However,after including the4 s and 4 p electrons as valence electrons,the dimerization tendency exhibits a drastic reduction because the average hybridization indices H_(sp),H_(sd),and H_(pd) are reduced significantly.Overall,this work reports new ground states of Mo_(n)(n=11,14,15)clusters and proves that semicore states are essential for Mo_(n) clusters.展开更多
Inelastic electron scattering form factors has been calculated for different parity for the two (C3) transitions of 14^N for (5.83MeV) (f^π, T = 20) level and, (5.106MeV) (f^π, T = 30) level in the frame w...Inelastic electron scattering form factors has been calculated for different parity for the two (C3) transitions of 14^N for (5.83MeV) (f^π, T = 20) level and, (5.106MeV) (f^π, T = 30) level in the frame work of shell model. The model space wave functions are generated by using the Cohen-Kurath (CK) interaction, where 4He is assumed as a core and ten nucleons are distributed over the lp-shell which forms the model space. Core-polarization effects (CP) (the effects from outside lp-shell model space) are included through the first order perturbation theory. The core-polarization effects increase the form factor to be up near the experimental data which are not sufficient to give a good comparison with the calculating data.展开更多
Based on the empirical electronic theory of solids and molecules (EET), the actual model for unit cell of cementite (0-FeaC) was built and the valence electron structures (VES) of cementite with specified site a...Based on the empirical electronic theory of solids and molecules (EET), the actual model for unit cell of cementite (0-FeaC) was built and the valence electron structures (VES) of cementite with specified site and a number of Fe atoms substituted by alloying atoms of M ( M=Cr, V, W, Mo, Mn ) were computed by statistical method. By defining P as the stability factor, the stability of alloyed cementite with different numbers and sites of Fe atoms substituted by M was calculated. Calculation results show that the density of lattice electrons, the symmetry of distribution of covalent electron pairs and bond energy have huge influence on the stability of alloyed cementite. It is more stable as M substitutes for FeE than for Fe1. The alloyed cementite is the most stable when Cr, Mo, W and V substitute for 2 atoms of Fe2 at the sites of Nos. 2 and 3 (or No. 6 and No. 7). The stability of alloyed cementite decreases gradually as being substitutional doped by W, Cr, V, Mo and Mn.展开更多
Let L be a type II1 factor with separable predual and r be a normal faithful tracial state of c~. We first show that the set of subfactors of L with property F, the set of type II1 subfactors of L with similarity prop...Let L be a type II1 factor with separable predual and r be a normal faithful tracial state of c~. We first show that the set of subfactors of L with property F, the set of type II1 subfactors of L with similarity property and the set of all McDuff sub/actors of t are open and closed in the Hausdorff metric d2 induced by the trace norm; then we show that the set of all hyperfinite von Neumann subalgebras of L is closed in d2. We also consider the connection of perturbation of operator algebras under d2 with the fundamental group and the generator problem of type II1 factors. When M is a finite yon Neumann algebra with a normal faithful trace, the set of all von Neumann subalgebras B of M such that B ∪→ M is rigid is closed in the Hausdorff metric d2.展开更多
Kynurenine aminotransferases (KATs) catalyze the transamination of kynurenine (KYN) pathway and endogenous KYNs have been suggested to highly correlate to abnormal brain diseases. HKAT3 is a key member of KAT fami...Kynurenine aminotransferases (KATs) catalyze the transamination of kynurenine (KYN) pathway and endogenous KYNs have been suggested to highly correlate to abnormal brain diseases. HKAT3 is a key member of KAT family, while the binding mechanism of KYN and cofactor with HKAT3 has not been determined yet. In this study, we focus on the structure-function relationship among KYN, cofactor and HKAT3. The binding models of KYN complex and KYN&cofactor complex were ob- tained and were studied by molecular dynamics (MD) simulations. We identified several critical residues and influence of conformational changes in human kynurenine aminotransferase 3 (HKAT3) complexes. The cofactor may contribute largely not only to the catalysis, but also to the binding. In addition, a hypothesis is proposed that a strong hydrophobic interaction between Tyr159 and Lys280 may influence the binding mode and the binding region of the substrate and the cofactor. Our re- suits will be a good starting point for further determination of the biological role.展开更多
基金supported by the National Natural Science Foundation of China (No.11404098 and No.11604082)the Student Research Training Program of Henan University of Science and Technology(WLSRTP201911)
文摘Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In this study,the crystal structure analysis by particle swarm optimization(CALYPSO)approach is used for the global minimum search,which is followed by first-principles calculations,to detect an obvious dimerization tendency in Mo_(n)(n=2-18)clusters when the 4s and 4p semicore states are not regarded as the valence states.Further,the clusters with even number of atoms are usually magic clusters with high stability.However,after including the4 s and 4 p electrons as valence electrons,the dimerization tendency exhibits a drastic reduction because the average hybridization indices H_(sp),H_(sd),and H_(pd) are reduced significantly.Overall,this work reports new ground states of Mo_(n)(n=11,14,15)clusters and proves that semicore states are essential for Mo_(n) clusters.
文摘Inelastic electron scattering form factors has been calculated for different parity for the two (C3) transitions of 14^N for (5.83MeV) (f^π, T = 20) level and, (5.106MeV) (f^π, T = 30) level in the frame work of shell model. The model space wave functions are generated by using the Cohen-Kurath (CK) interaction, where 4He is assumed as a core and ten nucleons are distributed over the lp-shell which forms the model space. Core-polarization effects (CP) (the effects from outside lp-shell model space) are included through the first order perturbation theory. The core-polarization effects increase the form factor to be up near the experimental data which are not sufficient to give a good comparison with the calculating data.
基金Project(2014CFB801)supported by Natural Science Foundation of Hubei Province of ChinaProject(11304236)supported by the National Natural Science Foundation of China
文摘Based on the empirical electronic theory of solids and molecules (EET), the actual model for unit cell of cementite (0-FeaC) was built and the valence electron structures (VES) of cementite with specified site and a number of Fe atoms substituted by alloying atoms of M ( M=Cr, V, W, Mo, Mn ) were computed by statistical method. By defining P as the stability factor, the stability of alloyed cementite with different numbers and sites of Fe atoms substituted by M was calculated. Calculation results show that the density of lattice electrons, the symmetry of distribution of covalent electron pairs and bond energy have huge influence on the stability of alloyed cementite. It is more stable as M substitutes for FeE than for Fe1. The alloyed cementite is the most stable when Cr, Mo, W and V substitute for 2 atoms of Fe2 at the sites of Nos. 2 and 3 (or No. 6 and No. 7). The stability of alloyed cementite decreases gradually as being substitutional doped by W, Cr, V, Mo and Mn.
基金supported by National Natural Science Foundation of China(Grant No.11371222)Natural Science Foundation of Shandong Province(Grant No.ZR2012AM024)
文摘Let L be a type II1 factor with separable predual and r be a normal faithful tracial state of c~. We first show that the set of subfactors of L with property F, the set of type II1 subfactors of L with similarity property and the set of all McDuff sub/actors of t are open and closed in the Hausdorff metric d2 induced by the trace norm; then we show that the set of all hyperfinite von Neumann subalgebras of L is closed in d2. We also consider the connection of perturbation of operator algebras under d2 with the fundamental group and the generator problem of type II1 factors. When M is a finite yon Neumann algebra with a normal faithful trace, the set of all von Neumann subalgebras B of M such that B ∪→ M is rigid is closed in the Hausdorff metric d2.
基金supported by the National Natural Science Foundation of ChinaSpecialized Research Fund for the Doctoral Program of Higher EducationSpecialized Fund for the Basic Research of Jilin University (20903045, 20573042, 20070183046,200810018)
文摘Kynurenine aminotransferases (KATs) catalyze the transamination of kynurenine (KYN) pathway and endogenous KYNs have been suggested to highly correlate to abnormal brain diseases. HKAT3 is a key member of KAT family, while the binding mechanism of KYN and cofactor with HKAT3 has not been determined yet. In this study, we focus on the structure-function relationship among KYN, cofactor and HKAT3. The binding models of KYN complex and KYN&cofactor complex were ob- tained and were studied by molecular dynamics (MD) simulations. We identified several critical residues and influence of conformational changes in human kynurenine aminotransferase 3 (HKAT3) complexes. The cofactor may contribute largely not only to the catalysis, but also to the binding. In addition, a hypothesis is proposed that a strong hydrophobic interaction between Tyr159 and Lys280 may influence the binding mode and the binding region of the substrate and the cofactor. Our re- suits will be a good starting point for further determination of the biological role.