A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters

被引：0

作者：

Pekoz, Rengin ^{[1
]}

Erkoc, Sakir ^{[2
]}

机构：

[1] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkey

[2] Middle East Tech Univ, Dept Phys, TR-06800 Ankara, Turkey

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2018年 / 32卷 / 03期

关键词：

Density functional theory; electronic structure; clusters; Mulliken charges; dissociation channels; fragmentation energy; LASER-INDUCED FLUORESCENCE; ABSOLUTE ELECTRONEGATIVITY; SPECTROSCOPIC PROPERTIES; MAGNETIC-PROPERTIES; SELENIUM CLUSTERS; AB-INITIO; MICROCLUSTERS; ENERGETICS; HARDNESS; DIMERS;

D O I：

10.1142/S0217979218500248

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.

引用

页数：12

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