【摘 要】
:
Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate InnNi,InnNi-,and InnNi+ (n =1-14) clusters.For neutral an
【机 构】
:
Department of Applied Physics, College of Geophysics, Chengdu University of Technology, Chengdu 6100
论文部分内容阅读
Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate InnNi,InnNi-,and InnNi+ (n =1-14) clusters.For neutral and charged systems,several isomers and different multiplicities are studied with the aim to confirm the most stable structures.The structural evolution of neutral,cationic,and anionic InnNi clusters,which favors the three-dimensional structures for n =3-14.The main configurations of the InnNi isomers are not affected by adding or removing an electron,the order of their stabilities is also nearly not affected.The obtained binding energy exhibits that the Ni-doped In1 3 cluster is the most stable species of all different sized clusters.The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even-odd alteation phenomenon.The electronic properties including energy gap (Eg),adiabatic electron affinity (AEA),vertical electron detachment energy (VDE),adiabatic ionization potential energy (ALP),and vertical ionization potential energy (VIP) are studied.The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged InnNi.Additionally,the natural population analysis of InnNi(0,±1) clusters is also discussed.
其他文献
We report comprehensive angle-resolved photoemission investigations on the electronic structure of single crystal multiple-layer FeSe films grown on CaF2 substr
We propose a dual-polarized lens antenna system based on isotropic metasurfaces for 12 GHz applications.The metasurface lens is composed of subwavelength unit c
We propose an ultra-broadband and polarization independent planar absorber comprising multilayered graphene.The bandwidth of the proposed absorber is extended b
本文以2年生早红大果/本溪山樱、2年生抉择/大窝娄叶为试材,分别研究了根系修剪和介质转换两种栽培措施对盆栽甜樱桃生长发育的影响,结果如下: 根系修剪后,2年生盆栽甜樱桃15-
Fluorescence/phosphorescence hybrid white organic light-emitting devices (WOLEDs) based on double emitting layers (EMLs) with high color stability are fabricate
The magneto-electric effect in magnetic materials has been widely investigated,but obtaining an enhanced magnetoelectric effect is challenging.In this study,tri
The relativistic and distorted wave effects are investigated for the electron momentum distributions of Xe 4d electrons.The theoretical results show good agreem
SnSe is considered to be a promising thermoelectric material due to a high ZT value and abundant and non-toxic composition elements.However,the thermal stabilit
We report a method of high-sensitively detecting the weak signal in photoassociation (PA) spectra of ultracold NaCs molecules by phase sensitive-demodulated tra
We propose a low-cost plasmonic metasurface integrated with single-layer graphene for dynamic modulation of midinfrared light.The plasmonic metasurface is compo