Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb...Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.展开更多
Coverage challenge for small considered to be a optlmlzation is a main cell clusters which are promising solution to provide seamless cellular coverage for large indoor or outdoor areas. This paper focuses on small ce...Coverage challenge for small considered to be a optlmlzation is a main cell clusters which are promising solution to provide seamless cellular coverage for large indoor or outdoor areas. This paper focuses on small cell cluster coverage problems and proposes both centralized and distributed self-optimization methods. Modified Particle swarm optimization (MPSO) is introduced to centralized optimization which employs particle swarm optimization (PSO) and introduces a heuristic power control scheme to accelerate the algorithm to search tbr the global optimum solution. Distributed coverage optimization is modeled as a non-cooperative game, with a utility function considering both throughput and interference. An iterative power control algorithm is then proposed using game theory (DGT) which converges to Nash Equilibrium (NE). Simulation results show that both MPSO and DGT have excellent performance in coverage optimization and outperform optimization using simulated annealing algorithm (SA), reaching higher coverage ratio and throughput while with less iterations.展开更多
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
One of the cluster behaviors observed in light nuclei such as20 Ne and44 Ti is the presence of an alpha particle rotating around a double magic number core. In this work, a theoretical method is used for investigation...One of the cluster behaviors observed in light nuclei such as20 Ne and44 Ti is the presence of an alpha particle rotating around a double magic number core. In this work, a theoretical method is used for investigation of rotational spectra of two-particle cluster states. To this end, Deng-Fan potential in addition to Hellman potential is used as the core and cluster potential. Next, given the Wildermuth condition, and proper quantum numbers describing the relative motion of the alpha particle and core, the rotational levels of20 Ne and44 Ti isotopes are calculated. Our studies show that the results are in good agreement with the available data.展开更多
For a vertex operator algebra V with conformal vector w, we consider a class of vertex operator subalgebras and their conformal vectors. They are called semi-conformal vertex operator subalgebras and semi- conformal v...For a vertex operator algebra V with conformal vector w, we consider a class of vertex operator subalgebras and their conformal vectors. They are called semi-conformal vertex operator subalgebras and semi- conformal vectors of (V, w), respectively, and were used to study duality theory of vertex operator algebras via coset constructions. Using these objects attached to (V,w), we shall understand the structure of the vertex operator algebra (V,w). At first, we define the set Sc(V,w) of semi-conformal vectors of V, then we prove that Sc(V,w) is an aiYine algebraic variety with a partial ordering and an involution map. Corresponding to each semi-conformal vector, there is a unique maximal semi-conformal vertex operator subalgebra containing it. The properties of these subalgebras are invariants of vertex operator algebras. As an example, we describe the corresponding varieties of semi-conformal vectors for Heisenberg vertex operator algebras. As an application, we give two characterizations of Heisenberg vertex operator algebras using the properties of these varieties.展开更多
Based on the short-range order,it is found that the abundance of the P-centered P-transition-metal clusters are the common feature among the liquid Pd-Cu-Ni-P alloys,and hence this feature alone could not uncover the ...Based on the short-range order,it is found that the abundance of the P-centered P-transition-metal clusters are the common feature among the liquid Pd-Cu-Ni-P alloys,and hence this feature alone could not uncover the underlying mechanisms of the variation of glass forming ability among the liquid alloys.For the so called similar elements such as Cu and Ni,their behaviors are significantly different when interacting with Pd or P atoms.Cu has weak bonding with both Pd and P while Ni has very strong bonding with P but nearly no bonding with Pd.The different bonding characters thus underlie the phenomenon that in the best glass formers the ratio of the two similar elements often deviates from 1:1.Only if the parameters of chemical short-range order of Cu and Ni around P become closest to each other the best glass forming ability is reached.It is also illustrated that the calculated dynamic properties are very helpful to locate the composition of the best glass former.展开更多
基金Project(51664032)supported by the Regional Foundation of the National Natural Science Foundation of ChinaProject(51474116)supported by the General Program of the National Natural Science Foundation of China+5 种基金Project(U1502271)supported by the Joint Foundation of the NSFC-Yunnan Province,ChinaProject(2014HA003)supported by the Cultivating Plan Program for the Leader in Science and Technology of Yunnan Province,ChinaProject(2014RA4018)supported by the Program for Nonferrous Metals Vacuum Metallurgy Innovation Team of Ministry of Science and Technology,ChinaProject(2016YFC0400404)supported by the National Key Research and Development Program of ChinaProject(51504115)supported by the Youth Program of National Natural Science Foundation of ChinaProject(IRT_17R48)supported by the Program for Innovative Research Team in University of Ministry of Education of China
文摘Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.
基金supported by the National High-Tech Development 863 Program of China (Grant DOS. 2012AA012801)National Natural Science Foundation of China(No.61331009)
文摘Coverage challenge for small considered to be a optlmlzation is a main cell clusters which are promising solution to provide seamless cellular coverage for large indoor or outdoor areas. This paper focuses on small cell cluster coverage problems and proposes both centralized and distributed self-optimization methods. Modified Particle swarm optimization (MPSO) is introduced to centralized optimization which employs particle swarm optimization (PSO) and introduces a heuristic power control scheme to accelerate the algorithm to search tbr the global optimum solution. Distributed coverage optimization is modeled as a non-cooperative game, with a utility function considering both throughput and interference. An iterative power control algorithm is then proposed using game theory (DGT) which converges to Nash Equilibrium (NE). Simulation results show that both MPSO and DGT have excellent performance in coverage optimization and outperform optimization using simulated annealing algorithm (SA), reaching higher coverage ratio and throughput while with less iterations.
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One of the cluster behaviors observed in light nuclei such as20 Ne and44 Ti is the presence of an alpha particle rotating around a double magic number core. In this work, a theoretical method is used for investigation of rotational spectra of two-particle cluster states. To this end, Deng-Fan potential in addition to Hellman potential is used as the core and cluster potential. Next, given the Wildermuth condition, and proper quantum numbers describing the relative motion of the alpha particle and core, the rotational levels of20 Ne and44 Ti isotopes are calculated. Our studies show that the results are in good agreement with the available data.
基金supported by the State Scholarship Fund of China Scholarship Council (Grant No. 201208410122)
文摘For a vertex operator algebra V with conformal vector w, we consider a class of vertex operator subalgebras and their conformal vectors. They are called semi-conformal vertex operator subalgebras and semi- conformal vectors of (V, w), respectively, and were used to study duality theory of vertex operator algebras via coset constructions. Using these objects attached to (V,w), we shall understand the structure of the vertex operator algebra (V,w). At first, we define the set Sc(V,w) of semi-conformal vectors of V, then we prove that Sc(V,w) is an aiYine algebraic variety with a partial ordering and an involution map. Corresponding to each semi-conformal vector, there is a unique maximal semi-conformal vertex operator subalgebra containing it. The properties of these subalgebras are invariants of vertex operator algebras. As an example, we describe the corresponding varieties of semi-conformal vectors for Heisenberg vertex operator algebras. As an application, we give two characterizations of Heisenberg vertex operator algebras using the properties of these varieties.
基金supported by the National Natural Science Foundation of China (Grant Nos. 50971082 and 50831003)
文摘Based on the short-range order,it is found that the abundance of the P-centered P-transition-metal clusters are the common feature among the liquid Pd-Cu-Ni-P alloys,and hence this feature alone could not uncover the underlying mechanisms of the variation of glass forming ability among the liquid alloys.For the so called similar elements such as Cu and Ni,their behaviors are significantly different when interacting with Pd or P atoms.Cu has weak bonding with both Pd and P while Ni has very strong bonding with P but nearly no bonding with Pd.The different bonding characters thus underlie the phenomenon that in the best glass formers the ratio of the two similar elements often deviates from 1:1.Only if the parameters of chemical short-range order of Cu and Ni around P become closest to each other the best glass forming ability is reached.It is also illustrated that the calculated dynamic properties are very helpful to locate the composition of the best glass former.