Structures and Electronic Properties of Small AlnSen(n=1-5) Clusters

被引：0
|
作者：
Shukla, Dharmesh Vikram [1 ]
Srivastava, Ambrish Kumar [2 ]
Misra, Neeraj [1 ]
机构：
[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India
[2] DDU Gorakhpur Univ, Dept Phys, Gorakhpur 273009, Uttar Pradesh, India
来源：
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES INDIA SECTION A-PHYSICAL SCIENCES | 2021年 / 91卷 / 01期
关键词：
Atomic clusters; Aluminium selenides; Stability; Electronic properties; DFT; NITRIDE; NANOSTRUCTURES; TRANSITIONS; ENERGIES; SPECTRUM; GALLIUM; GA;
D O I：
10.1007/s40010-019-00653-0
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The present study of Al(n)Se(n)clusters (n = 1-5) has been performed using density functional theory. The ground-state structures of these clusters along with low-lying isomers are explored. The stabilities of clusters are analysed by calculating their binding energy per atom and dissociation energy against different fragmentation channels. All Al(n)Se(n)clusters are found to be stable, and the structure of Al(4)Se(4)cluster shows higher binding energy per atom as compared to other species. The various electronic parameters of Al(n)Se(n)clusters such as ionization energy, electron affinity, chemical hardness (eta) and absolute electronegativity (chi) are also calculated and discussed in the present study.
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页码：181 / 188
页数：8
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