The study of bimetallic nanoalloy clusters is of considerable interest due to its interesting electronic, optical, magnetic and catalytic properties. The geometrical structure and electronic properties of Au_nPt (n = 1–8) nanoalloy clusters are studied by using the density functional theory methodology. The result exhibits that the ground-state configurations of Au_nPt clusters favour planar confirmation in this molecular range. The most stable cluster is Au₃Pt, which is having rhombus structure with symmetry group C_2v and can be considered as building blocks for developing large clusters. The computed HOMO-LUMO energy gap of Au₃Pt nanoalloy cluster is 1.741 eV. The energy gap in this particular range supports the use of bimetallic clusters as nonlinear optical devices and optoelectronic materials. The DFT-based global descriptors viz. HOMO-LUMO energy gap, electronegativity, hardness, softness and electrophilicity index are also studied. The computed HOMO-LUMO energy gap and chemical hardness exhibit a pronounced odd-even oscillation behaviour as a function of cluster size, n.

由于其有趣的电子，光学，磁性和催化特性，对双金属纳米合金簇的研究引起了极大的兴趣。几何结构和Au的电子性质_Ñ的Pt（Ñ  = 1-8）纳米合金簇通过使用密度泛函理论方法的研究。结果表明，Au _n Pt团簇的基态构型有利于在该分子范围内进行平面确认。最稳定的团簇是Au ₃ Pt，它具有对称的C _2v组的菱形结构，可以视为发展大型团簇的基础。计算出的Au ₃ HOMO-LUMO能隙铂纳米合金簇为1.741 eV。在此特定范围内的能隙支持将双金属簇用作非线性光学器件和光电材料。基于DFT的全局描述符。还研究了HOMO-LUMO的能隙，电负性，硬度，柔软度和亲电性指数。计算出的HOMO-LUMO能隙和化学硬度表现出明显的奇偶振荡行为，它是团簇尺寸n的函数。