Electronic and magnetic properties of mono and bimetallic subnanometer clusters. A DFT research

被引：2
|
作者：
Yalet, Nahuel Moreno [1 ]
Quina, Pablo L. Dammig [1 ]
Ranea, Victor A. [1 ]
机构：
[1] Univ Nacl La Plata, Fac Ciencias Exactas, CCT La Plata, CONICET,Inst Invest Fisicoquim Teor & Aplicadas I, Calle 64 & Diagonal 113, RA-1900 La Plata, Argentina
来源：
MATERIALS TODAY COMMUNICATIONS | 2023年 / 34卷
关键词：
Metallic nanoclusters; Density functional theory; Electronic structure; Magnetism; Catalysis; N-NITROSODIMETHYLAMINE; CATALYTIC-ACTIVITY; DOPED PD; REDUCTION; HYDROGEN; ELECTROCATALYST; NANOPARTICLES; FABRICATION; GRAPHENE; SURFACE;
D O I：
10.1016/j.mtcomm.2023.105483
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density functional theory is applied to study the geometric structure, electronic properties, charge density and magnetic moments of Ni8, Cu8 and Pd8 monometallic nanoclusters as well as Cu2Pd6 and Cu6Pd2 bimetallic nanoclusters. The calculated binding energies are-3.202,-2.159,-2.105,-2.159 and-2.202 eV/atom, respectively. Bimetallic CuPd nanoclusters formation is favourable against monometallic Cu8 and Pd8 nan-oclusters formation, in the studied percentages. For all studied nanoclusters, the most stable configurations are competitive configurations. The HOMO-LUMO energy gap depends strongly on the nanocluster composition. Pd dominated nanoclusters (Pd8 and Cu2Pd6) and Ni8 nanocluster show magnetic moments whereas Cu dominated nanoclusters (Cu8 and Cu6Pd2) display null magnetic moments. Charge density differences display similar regions of accumulation and depletion of charge in all nanoclusters, as well as for cations and anions.
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页数：8
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