期刊文献+
共找到34篇文章
< 1 2 >
每页显示 20 50 100
Optimized Reimbursement Scheme of China's New Cooperative Medical System Using Monte Carlo Simulation 被引量:2
1
作者 MENG Xue Hui HUANG Yi Xiang +1 位作者 RAO Dong Ping LIU Qing 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2013年第11期937-943,共7页
China's Rural Cooperative Medical System collapsed alongside communal farming at the end of the Maoist period in 1976, leaving most farmers vulnerable[1]. In rural areas, where 80% of people have been without health ... China's Rural Cooperative Medical System collapsed alongside communal farming at the end of the Maoist period in 1976, leaving most farmers vulnerable[1]. In rural areas, where 80% of people have been without health insurance of any kind, illness has emerged as a leading cause of poverty[24]. To address the poor state of health care among the rural population, in 2003 the Chinese government launched the New Rural Cooperative Medical System (NCMS), 展开更多
关键词 optimized Reimbursement scheme of China’s New Cooperative Medical System Using Monte Carlo Simulation
下载PDF
Optimized finite difference iterative scheme based on POD technique for 2D viscoelastic wave equation 被引量:1
2
作者 Hong XIA Zhendong LUO 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2017年第12期1721-1732,共12页
This study develops an optimized finite difference iterative (OFDI) scheme for the two-dimensional (2D) viscoelastic wave equation. The OFDI scheme is obtained using a proper orthogonal decomposition (POD) metho... This study develops an optimized finite difference iterative (OFDI) scheme for the two-dimensional (2D) viscoelastic wave equation. The OFDI scheme is obtained using a proper orthogonal decomposition (POD) method. It has sufficiently high accuracy with very few unknowns for the 2D viscoelastic wave equation. Existence, stability, and convergence of the OFDI solutions are analyzed. Numerical simulations verify efficiency and feasibility of the proposed scheme. 展开更多
关键词 optimized finite difference iterative (OFDI) scheme viscoelastic wave equation proper orthogonal decomposition (POD) EXISTENCE STABILITY CONVERGENCE numericalsimulation
下载PDF
Research on the Problems and Countermeasures of Monetary Capital Internal Control in Small and Medium-Sized Enterprises
3
作者 Lina Sha Guanlin Liu Zhaoyong Ouyang 《Proceedings of Business and Economic Studies》 2024年第1期94-98,共5页
Small and medium-sized enterprises(SMEs)constitute the primary drivers of production within the nation’s existing enterprise landscape.They represent the most dynamic segment of the national economy and play a pivota... Small and medium-sized enterprises(SMEs)constitute the primary drivers of production within the nation’s existing enterprise landscape.They represent the most dynamic segment of the national economy and play a pivotal role in supporting economic growth,fostering employment,and enhancing people’s livelihoods.However,despite their significant and extensive organizational structures,only a fraction of these companies have established internal control systems,and even fewer possess robust ones.Building upon this premise and considering the prevailing circumstances of SMEs,this paper undertakes an empirical analysis of monetary fund management within this sector.It delves into the operational intricacies,exploring how monetary funds should be effectively implemented to ensure their safety and integrity.Furthermore,it proposes viable strategies to enhance the circulation efficiency of monetary funds,thereby maximizing benefits for enterprises.Addressing these challenges is crucial for SME managers striving to achieve sustainable profit growth and navigate the complexities of financial management. 展开更多
关键词 Monetary funds Internal control Optimization scheme
下载PDF
A Distributed Optimal Scheme Based on Local QoS for Web Service Composition 被引量:2
4
作者 DAI Huijun QU Hua +2 位作者 ZHAO Jihong DONG Wenhan XIE Wujie 《China Communications》 SCIE CSCD 2014年第A01期142-147,共6页
The goal of web service composition is to choose an optimal scheme according to Quantity of Service (QoS) which selects instances in a distributed network. The networks are clustered with some web services such as o... The goal of web service composition is to choose an optimal scheme according to Quantity of Service (QoS) which selects instances in a distributed network. The networks are clustered with some web services such as ontologies, algorithms and rule engines with similar function and interfaces. In this scheme, web services acted as candidate service construct a distributed model which can't obtain the global services' information. The model is utilized to choose instances according to local QoS information in the progress of service composition. Some QoS matrixes are used to record and compare the instance paths and then choose a better one. Simulation result has proven that our ~pproach has a tradeoff between efficiency and ~quality. 展开更多
关键词 local QoS service composition distributed optimal scheme instance path
下载PDF
Optimization of stratification scheme for a fishery-independent survey with multiple objectives 被引量:24
5
作者 XU Binduo REN Yiping +3 位作者 CHEN Yong XUE Ying ZHANG Chongliang WAN Rong 《Acta Oceanologica Sinica》 SCIE CAS CSCD 2015年第12期154-169,共16页
Fishery-independent surveys are often used for collecting high quality biological and ecological data to support fisheries management. A careful optimization of fishery-independent survey design is necessary to improv... Fishery-independent surveys are often used for collecting high quality biological and ecological data to support fisheries management. A careful optimization of fishery-independent survey design is necessary to improve the precision of survey estimates with cost-effective sampling efforts. We developed a simulation approach to evaluate and optimize the stratification scheme for a fishery-independent survey with multiple goals including estimation of abundance indices of individual species and species diversity indices. We compared the performances of the sampling designs with different stratification schemes for different goals over different months. Gains in precision of survey estimates from the stratification schemes were acquired compared to simple random sampling design for most indices. The stratification scheme with five strata performed the best. This study showed that the loss of precision of survey estimates due to the reduction of sampling efforts could be compensated by improved stratification schemes, which would reduce the cost and negative impacts of survey trawling on those species with low abundance in the fishery-independent survey. This study also suggests that optimization of a survey design differed with different survey objectives. A post-survey analysis can improve the stratification scheme of fishery-independent survey designs. 展开更多
关键词 fishery-independent survey optimization stratified random sampling stratification scheme computer simulation
下载PDF
A novel non-separation opening scheme of front cover for rocket launch canister 被引量:1
6
作者 Ce Zhang Xin Zhao +2 位作者 Zonglai Mo Zhuoyu Guo Jun Li 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2019年第6期905-911,共7页
In view of that existing opening technologies of front cover for rocket launch canister have disadvantages such as causing damage on the ground equipment,not being reused and easily broken.A novel reusable non-separat... In view of that existing opening technologies of front cover for rocket launch canister have disadvantages such as causing damage on the ground equipment,not being reused and easily broken.A novel reusable non-separation spring-driven opening scheme is proposed to achieve rapid and reliable opening of the front cover.The mathematical model of the opening process of the front cover is established by the rigid body dynamics theory.To establish a response surface model to optimize the opening scheme,three main influencing factors of the opening process are obtained through the designed experiments,including the pre-compression,the stiffness of the thrust spring,and the thrust spring force arm length.In addition,the prescribed kinematic law was taken as constraint,and the smaller thrust spring preliminary pressure and angular velocity was taken as optimization expectations.The results show that the opening scheme meets the design requirements on opening process well.It also shows that the optimized scheme can reduce the kinetic energy of the front cover,and the impact on the canister effectively,achieving a reliable and rapid opening of the front cover. 展开更多
关键词 Canister covers Spring-driven Non-separation optimized opening scheme Rocket launch canisters Launch safety
下载PDF
Optimal Schemes of Teleportation One-Particle State by a Three-Particle General W State 被引量:1
7
作者 查新未 宋海洋 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第5期852-854,共3页
Recently, Xiu et al. [Commun. Theor. Phys. 49 (2008) 905] proposed two schemes of teleporting an N particle arbitrary and unknown state when N groups of three particle general W states are utilized a.s quantum chann... Recently, Xiu et al. [Commun. Theor. Phys. 49 (2008) 905] proposed two schemes of teleporting an N particle arbitrary and unknown state when N groups of three particle general W states are utilized a.s quantum channels. They gave the maximal probability of successful teleportation. Here we find that their operation is not the optimal and the successful probability of the teleportation is not maximum. Moreover, we give the optimal schemes operation and obtain maximal successful probability for teleportation. 展开更多
关键词 optimal operation scheme probability teleportation general W states
下载PDF
Comparison of Optimization Schemes for the Flue Gas Purification System of a Garbage Incineration Power Plant 被引量:3
8
作者 Wu Yuefeng 《Meteorological and Environmental Research》 CAS 2018年第2期58-61,66,共5页
A garbage incineration power plant is proposed to be built somewhere. Due to local environmental capacity and local policy,the demand on the flue gas emission indicators of the project is high,but the conventional pur... A garbage incineration power plant is proposed to be built somewhere. Due to local environmental capacity and local policy,the demand on the flue gas emission indicators of the project is high,but the conventional purification process of flue gas produced during waste incineration( SNCR denitrification +dry/semi-dry deacidification + adsorption of dioxins and heavy metals by activated carbon + bag dusting) has been unable to meet this requirement,and the newly added wet deacidification and SCR denitrification processes can meet this requirement. The flue gas purification process was optimized,and two feasible schemes were compared to choose the better one. 展开更多
关键词 Garage incineration power plant Flue gas purification Optimization of schemes
下载PDF
Highway Concrete Guardrail Lifting Scheme and Safety Performance Verification 被引量:1
9
作者 Ronggui Zhou Yidan Xie Jiangang Qiao 《Journal of Transportation Technologies》 2021年第1期1-13,共13页
In order to achieve the old fence of reuse, improve the safety performance of guardrail, barrier structure does not meet the requirements, make full use of the old concrete guardrail on the basis of heightening, throu... In order to achieve the old fence of reuse, improve the safety performance of guardrail, barrier structure does not meet the requirements, make full use of the old concrete guardrail on the basis of heightening, through computer simulation experiment were analyzed, and optimization design, through the real car collision test, make the concrete guardrail after heightening structure satisfies the requirement of </span><span style="font-family:Verdana;">the </span><span style="font-family:Verdana;">safety performance of current specification. The results show that the protective performance of the two guardrail schemes meets the requirements of the current guardrail evaluation standards through the computer simulation experiment. Through the optimized design of scheme 1, the actual car crash test proves that the enhanced structure of Minhua TYPE II concrete guardrail can meet the requirements of safety performance evaluation. The research results provide an important basis for the transformation of </span><span style="font-family:Verdana;">the </span><span style="font-family:Verdana;">guardrail and the revision of the current design of expressway in China. 展开更多
关键词 Concrete Guardrail scheme Optimization SIMULATION Real Vehicle Collision Safety Performance
下载PDF
A Genetic Fuzzy Analytical Hierarchy Process Based Projection Pursuit Method for Selecting Schemes of Water Transportation Projects 被引量:1
10
作者 JIN Juliang LI Lei +1 位作者 WANG Wensheng ZHANG Ming 《Journal of Ocean University of China》 SCIE CAS 2006年第4期289-294,共6页
The optimal selection of schemes of water transportation projects is a process of choosing a relatively optimal scheme from a number of schemes of water transportation programming and management projects, which is of ... The optimal selection of schemes of water transportation projects is a process of choosing a relatively optimal scheme from a number of schemes of water transportation programming and management projects, which is of importance in both theory and practice in water resource systems engineering. In order to achieve consistency and eliminate the dimensions of fuzzy qualitative and fuzzy quantitative evaluation indexes, to determine the weights of the indexes objectively, and to increase the differences among the comprehensive evaluation index values of water transportation project schemes, a projection pursuit method, named FPRM-PP for short, was developed in this work for selecting the optimal water transportation project scheme based on the fuzzy preference relation matrix. The research results show that FPRM-PP is intuitive and practical, the correction range of the fuzzy rained is both stable and accurate; preference relation matrix A it produces is relatively small, and the result obtherefore FPRM-PP can be widely used in the optimal selection of different multi-factor decision-making schemes. 展开更多
关键词 water transportation project optimal selection of schemes fuzzy analytical hierarchy process projection pursuit genetic algorithm
下载PDF
Research of University Educational Administration System Bottlenecks and Overall Optimization Scheme 被引量:1
11
作者 Lv Shenmin 《International Journal of Technology Management》 2014年第5期74-76,共3页
This paper analyzes of the bottleneck to influence the running efficiency of educational administration system in universities and colleges,and from the system deployment architecture, server configuration, database S... This paper analyzes of the bottleneck to influence the running efficiency of educational administration system in universities and colleges,and from the system deployment architecture, server configuration, database SQL statement optimization and other aspects, it puts forwards the optimization scheme. 展开更多
关键词 UNIVERSITY Educational administration system The bottleneck of the system The optimization scheme
下载PDF
Scheme optimization of AT shifting element based on genetic algorithm
12
作者 岳会军 刘艳芳 +2 位作者 马明月 徐向阳 王书翰 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第2期539-545,共7页
In order to realize the computer aided design of AT shifting element schemes, a mathematical model of shifting element schemes which can be easily identified by computers was built. Taking the transmission ratio seque... In order to realize the computer aided design of AT shifting element schemes, a mathematical model of shifting element schemes which can be easily identified by computers was built. Taking the transmission ratio sequence as an optimization objective and simple shifting logic between adjacent gears through operating only one shifting element as a constraint condition, a fitness function of shifting element schemes was proposed. ZF-8AT shifting element schemes were optimized based on GA work-box of MATLAB, and the feasibility of the optimization algorithm was verified. 展开更多
关键词 hydrodynamic automatic transmission shifting element scheme optimization
下载PDF
The scheme optimization on construction diversion with discharge control feature of upstream operational reservoir
13
作者 Liu Quan Hu Zhigen +2 位作者 Fan Wuyi Ni Jinchu Li Qinjun 《Engineering Sciences》 EI 2012年第4期61-67,82,共8页
There is a discharge control feature of construction diversion system with the upstream operational reservoir. The risk evaluation model of construction diversion is established by taking into consideration the risk f... There is a discharge control feature of construction diversion system with the upstream operational reservoir. The risk evaluation model of construction diversion is established by taking into consideration the risk factors of construction diversion system with discharge control feature as well as their composition. And the risk factors include the upstream operational reservoir discharge control, the interval flood and branch flood and the diversion system itself. And then based on analyzing of the conversion relation between risk index and investment index of diversion scheme, the risk control and conversion principals of diversion system are put forward, and the feasible diversion scheme model is built. At last, the risk and economic evaluation and scheme economic feasibility analysis method of diversion scheme are shown by an example of construction diversion scheme optimization with the discharge control condition of upstream hydropower station. The study is valuable for establishment and optimization of construction diversion scheme with upstream reservoir discharge control. 展开更多
关键词 construction diversion cascade hydropower development risk analysis scheme optimization
下载PDF
OPTIMAL SCHEME FOR SEQUENTIAL COMPUTATIONS OF F_m(z) INTEGRALS IN AB INITIO CALCULATIONS----COMBINATORY USE OF UPWARD AND DOWNWARD RECURSIONS
14
《Chemical Research in Chinese Universities》 SCIE CAS 1986年第1期76-84,共9页
The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicabili... The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicability and reliability of upward recursive formula in principle is amended.An optimal scheme of upward-and downward-joint recursions has been developed for the sequential F(z) computations.No additional accuracy is needed with the fundamental term of recursion because the absolute error of Fn(z) always decreases with the recursive approach.The scheme can be employed in modifying any of existent subprograms for Fn<z> computations.In the case of p-d-f-and g-type Gaussians,combining this method with Schaad's formulas can reduce,at least,the additive operations by a factor 40%;the multiplicative and exponential operations by a factor 60%. 展开更多
关键词 COMBINATORY USE OF UPWARD AND DOWNWARD RECURSIONS INTEGRALS IN AB INITIO CALCULATIONS OPTIMAL scheme FOR SEQUENTIAL COMPUTATIONS OF F_m down AB
下载PDF
Upgrade and Optimization Scheme:GSM Intelligent Network to Destination Network
15
作者 Guo Zhong Xu Kai(Jiangsu Branch of China United Telecommunications Corporation,Nanjing 210000,China) 《ZTE Communications》 2007年第4期50-54,共5页
The networking of intelligent networks involves overlay network and destination network.Destination network triggers intelligent services by the CAMEL Subscription Information(CSI),and it has broader applications than... The networking of intelligent networks involves overlay network and destination network.Destination network triggers intelligent services by the CAMEL Subscription Information(CSI),and it has broader applications than overlay network.Upgrade from existing network to destination network requires a multitude of preparations and tests.Cities and provinces upgrade their networks from the aspects of Service Control Point(SCP),Home Location Register(HLR),Mobile Switching Center(MSC),Gateway Mobile Switching Center(GMSC)and subsciption information through different processes.In order to fully realize the destination network after upgrading the accounting systems,the bill collection have to be rebuilt while the value-added services have to be upgraded.However,many difficulties,such as the Originating-CAMEL Subscription Information(O-CSI),the Terminating-CAMEL Subscription Information(T-CSI),and the special access number optimization,which all needs a particular solution,exist in upgrading. 展开更多
关键词 HLR MSC GSM Upgrade and Optimization scheme
下载PDF
Deformation and failure of a high-steep slope induced by multi-layer coal mining 被引量:6
16
作者 YU Jian-le ZHAO Jian-jun +4 位作者 YAN Hao-yuan LAI Qi-yi HUANG Run-qiu LIU Xiu-wei LI Yang-chun 《Journal of Mountain Science》 SCIE CSCD 2020年第12期2942-2960,共19页
During underground mining,accurate revelation on the deformation and failure mechanisms of a high-steep slope under multi-layer mining conditions facilitates the prevention and control of geological disasters in mines... During underground mining,accurate revelation on the deformation and failure mechanisms of a high-steep slope under multi-layer mining conditions facilitates the prevention and control of geological disasters in mines.Numerical simulation based on discrete element theory can be used to explore the characteristics and mechanism of action of deformation and failure of a slope under complex geological and multi-layer mining conditions.By utilising PFC2 D(particle flow code) software,the deformation and failure characteristics of a high-steep slope in Faer Coal Mine in Guizhou Province,China were investigated.Additionally,the mechanism of influence of different numbers of mining layers on the deformation and failure of the high and steep slope was elucidated.The result showed that after the goaf passed by the slope toe,multi-layer mining aggravated the subsidence and deformation of the slope toe:the slope toppled forward as it sank.The toppling of the slope changed the slope structures:the strata in the front of the slope were transformed from anti-dip to down-dip features.Extruded by collapsedtoppled rock mass,the slope toe and the rock mass located in the lower part of the slope toe generally exhibited a locking effect on the slope.Multi-layer mining degraded the overall stability of the slope,in that the total displacement of the slope was much greater than the total mining thickness of the coal seams.Based on the aforementioned research,ideas for preventing and controlling geological disasters during mining operations under a high-steep slope were proposed. 展开更多
关键词 High steep slope Discrete element method Multilayer coal mining Mountain mine geological hazard Subsidence toppling deformation Mining schemes optimization
下载PDF
Perforation optimization of layer-penetration fracturing for commingling gas production in coal measure strata 被引量:5
17
作者 Bing Hou Zhuang Cui +3 位作者 Ji-Hui Ding Feng-Shou Zhang Li Zhuang Derek Elsworth 《Petroleum Science》 SCIE CAS CSCD 2022年第4期1718-1734,共17页
Optimization of fracturing perforation is of great importance to the commingling gas production in coal measure strata.In this paper,a 3 D lattice algorithm hydraulic fracturing simulator was employed to study the eff... Optimization of fracturing perforation is of great importance to the commingling gas production in coal measure strata.In this paper,a 3 D lattice algorithm hydraulic fracturing simulator was employed to study the effects of perforation position and length on hydraulic fracture propagation in coal measures of the Lin-Xing block,China.Based on field data,three lithologic combinations are simulated:1)a thick section of coal seam sandwiched by sandstones;2)a thin coal seam layer overlay by gas-bearing tight sandstone;3)two coal seams separated by a thin layer of sandstone.Our simulation shows that perforation position and length in multi-layer reservoirs play a major role in hydraulic fracture propagation.Achieving maximum stimulated volume requires consideration of lithologic sequence,coal seam thickness,stress states,and rock properties.To improve the combined gas production in coal measure strata,it is possible to simultaneously stimulate multiple coal seams or adjacent gas-bearing sandstones.In these cases,perforation location and length also significantly impact fracture propagation,and therefore should be carefully designed.Our simulation results using 3 D lattice algorithm are qualitatively consistent with laboratory physical simulation.3 D lattice models can be used to effectively simulate the fracture propagation through layers in coal measure strata.The numerical results provide guidance for perforation optimization in the hydraulic fracturing of coal measure strata. 展开更多
关键词 Coal measure strata Combined production 3D lattice algorithm Perforation scheme optimization Fracture propagation
下载PDF
Adaptive Application Offloading Decision and Transmission Scheduling for Mobile Cloud Computing 被引量:6
18
作者 Junyi Wang Jie Peng +2 位作者 Yanheng Wei Didi Liu Jielin Fu 《China Communications》 SCIE CSCD 2017年第3期169-181,共13页
Offloading application to cloud can augment mobile devices' computation capabilities for the emerging resource-hungry mobile application, however it can also consume both much time and energy for mobile device off... Offloading application to cloud can augment mobile devices' computation capabilities for the emerging resource-hungry mobile application, however it can also consume both much time and energy for mobile device offloading application remotely to cloud. In this paper, we develop a newly adaptive application offloading decision-transmission scheduling scheme which can solve above problem efficiently. Specifically, we first propose an adaptive application offloading model which allows multiple target clouds coexisting. Second, based on Lyapunov optimization theory, a low complexity adaptive offloading decision-transmission scheduling scheme has been proposed. And the performance analysis is also given. Finally, simulation results show that,compared with that all applications are executed locally, mobile device can save 68.557% average execution time and 67.095% average energy consumption under situations. 展开更多
关键词 mobile cloud computing application offloading decision transmission scheduling scheme Lyapunov optimization
下载PDF
Aerodynamic Noise Propagation Simulation using Immersed Boundary Method and Finite Volume Optimized Prefactored Compact Scheme 被引量:3
19
作者 Min LIU Keqi WU 《Journal of Thermal Science》 SCIE EI CAS CSCD 2008年第4期361-367,共7页
Based on the immersed boundary method (IBM) and the finite volume optimized pre-factored compact (FVOPC) scheme, a numerical simulation of noise propagation inside and outside the casing of a cross flow fan is est... Based on the immersed boundary method (IBM) and the finite volume optimized pre-factored compact (FVOPC) scheme, a numerical simulation of noise propagation inside and outside the casing of a cross flow fan is estab- lished. The unsteady linearized Euler equations are solved to directly simulate the aero-acoustic field. In order to validate the FVOPC scheme, a simulation case: one dimensional linear wave propagation problem is carried out using FVOPC scheme, DRP scheme and HOC scheme. The result of FVOPC is in good agreement with the ana- lytic solution and it is better than the results of DRP and HOC schemes, the FVOPC is less dispersion and dissi- pation than DRP and HOC schemes. Then, numerical simulation of noise propagation problems is performed. The noise field of 36 compact rotating noise sources is obtained with the rotating velocity of 1000r/min. The PML absorbing boundary condition is applied to the sound far field boundary condition for depressing the numerical reflection. Wall boundary condition is applied to the casing. The results show that there are reflections on the casing wall and sound wave interference in the field. The FVOPC with the IBM is suitable for noise propagation problems under the complex geometries for depressing the dispersion and dissipation, and also keeping the high order precision. 展开更多
关键词 immersed boundary method finite volume optimized prefactored compact scheme noise
原文传递
Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters 被引量:2
20
作者 李贵发 鲁世强 彭平 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第4期582-590,共9页
With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by sett... With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics. 展开更多
关键词 density functional theory CI-NEB theory MEP optimization scheme ground state structure supervalence structure
下载PDF
上一页 1 2 下一页 到第
使用帮助 返回顶部