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31.15

Hoá lý

Nghiên cứu so sánh về cấu trúc, độ bền và tính chất electrong của Cluster AunY, AunSc (n=2-9) bằng phương pháp phiếm hàm mật độ

Comparative study on geometrical, electronic structures and stability of gold clusters doped by Y and Sc, AunY, AunSc (n = 2 - 9) using density functional theory

Hóa học

2014

6

666-671

0866-7144

The geometrical structures, stabilities, and electronic properties of AunY and AunSc (n = 2-9) clusters were investigated using density functional theory. Molecular geometries of AunY and AunSc clusters were optimized at the B3L YP/LanL2DZ level of theory. All the lowest-energy structures prefer the low-spin state. In general, AunY and AunSc clusters have the relative similarity in structures, stabilities, and electronic properties, except for n = 8, the lowest-lying isomer of AugY is planar while that of AugSc is 3D. It is remarkable that Au3Y and Au3Sc clusters are the most stable in each series. The authors found odd-even alternative in stability of both series; in particular, the AunY and AunSc clusters posssesing odd numbers of Au atoms are more stable than its neighbouring clusters with even number of Au atoms. The results show that the DeltaEHOMO-LUMO gaps of clusters having odd number of Au atoms are higher in energy than those of two neighbouring clusters having even numbers of Au atoms. Finally, the AunY and AunSc (n = 2,5,7,9) clusters are possible to become potential materials in semiconductor technology.

TTKHCNQG, CVv 14