欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
结合遗传算法和Gupta多体势系统地搜索金属团簇Cun（n≤20）的几何结构，并利用密度泛函方法进一步确定最稳定构型 。分析了平均键长、平均配位数、结合能、二阶差分能、电离势和电子亲和势等性质随着尺寸的变化规律 。发现在Cu7处团簇最稳定构型从二维结构转向三维结构，Cun（n≤20）团簇的幻数为8，13，20 。团簇的键长、配位数和结合能属性随着尺寸的增长而递增最终接近相应的体相值;而二阶差分能、电离势和电子亲和势随着尺寸增加出现奇偶交替，说明偶数电子形成闭壳层结构，比相邻团簇更稳定 。
英文摘要：
Density functional theory with plane wave basis set and genetic algorithm methods were used to investigate the structural and electronic properties of neutral copper clusters Cun with n up to 20. Properties involving the cluster size effect of average bond lengths, average coordination numbers, binding energies, second differences in total energy, ionization potentials and electron affinities were presented in detail. Changes from two dimensional to three dimensional structures were found between Cu3-6 and Cu7-20. Magic number clusters at n=8, 13 and 20 obtained from these results are in good agreement with experimental observation. The trends for the average bond lengths, average coordination numbers and binding energies almost monotonously increase with the size increment to the limits in bulk. The clear odd-even alternation for ionization potentials, electron affinities and second differences in total energy indicated the stability of electronic close shell existed in the range studied.
同期刊论文项目
同项目期刊论文
Synergy between Crystal Strain and Surface Energy in Morphological Evolution of Five-Fold-Twinned Si
Insight into the synergetic effect in ternary gold-based catalysts: Uultrastability and high activit
Origin of oxide sensitivity in gold-based catalysts: A first principle study of CO oxidation over au
A theoretical study on Au-n (n=2 similar to 20) with combined density functional and genetic algorit
Study on the size effects of Cu-n (n <=,20) clusters with combined, density functional and genetic a
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of larg
Density matrix based time-dependent density functional theory and the solution of its linear respons
Static polarizability and second hyperpolarizability of closed- and open-shell pi-conjugated polymer
Ab initio molecular dynamics simulation of structures of Ni64B36 alloys in liquid and amorphous phas
An efficient fragment-based approach for predicting the ground-state energies and structures of larg
An alternative strategy for count and storage of Kekule and longer range resonance valence bond stru
Tuning of electronic structures of poly(p-phenylenevinylene) analogues of phenyl, thienyl, furyl, an
Charge-doped and heteroatom-substituted polysilane, poly(vinylenedisilanylene), and poly(butadienyle
[2+2] cycloaddition reactions of ethylene derivatives with the Si(100)-2x1 surface: A theoretical st
Spin distribution in neutral polyene radicals: Pariser-Parr-Pople model studied with the density mat
Neural network correction for heats of formation with a larger experimental training set and new des
An efficient implementation of the "cluster-in-molecule" approach for local electron correlation cal
Theoretical investigation of static characterization on nonlinear elementary excitations in trans-po
A multireference configuration interaction method based on the separated electron pair wave function
Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface
Novel compounds with cobalt, copper, and nickel dimers sandwiched between benzene molecules: A DFT s
Density functional study of the interaction of carbon monoxide with small neutral and charged silver
Is the uniform electron gas limit important for small Ag clusters? Assessment of different density f
Density functional study of the interaction of molecular oxygen with small neutral and charged silve
Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and ni
Comparative study on reactions and self-directed growth mechanisms of styrene molecules on H-termina
First principle MD study on the structural and electronic properties of liquid and amorphous Ni81B19
Solvatochromic shift of donor-acceptor substituted bithiophene in solvents of different polarity: Qu
Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues
Two-dimensional pentacene : 3,4,9,10-perylenetetracarboxylic dianhydride supramolecular chiral netwo
Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectro
Fragmentation-based QM/MM simulations: Length dependence of chain dynamics and hydrogen bonding of p
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference
Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Pr
Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fr
期刊信息
位置：