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Title: Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations

Abstract

A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Ni n (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni7 core (a pentagonal bipyramidal structure) except Ni38 cluster. The lowest-energy structure of Ni38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.

Authors:
 [1];  [1];  [2];  [3]
  1. Xinxiang Univ., Xinxiang (China). Physics and Electronic Engineering Dept.
  2. The Shale Oil Plant Fushun Mining Group Co., Fushun (China)
  3. Jilin Univ., Changchun (China). International Joint Research Lab. of Nano-Micro Architecture Chemistry and Inst. of Theoretical Chemistry
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1524060
DOE Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Journal of Structural Chemistry
Additional Journal Information:
Journal Volume: 57; Journal Issue: 5; Journal ID: ISSN 0022-4766
Country of Publication:
United States
Language:
English

Citation Formats

Song, W., Wang, B., Guo, K., and Zhang, W. Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations. United States: N. p., 2016. Web. doi:10.1134/S0022476616050048.
Song, W., Wang, B., Guo, K., & Zhang, W. Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations. United States. doi:10.1134/S0022476616050048.
Song, W., Wang, B., Guo, K., and Zhang, W. Thu . "Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations". United States. doi:10.1134/S0022476616050048.
@article{osti_1524060,
title = {Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations},
author = {Song, W. and Wang, B. and Guo, K. and Zhang, W.},
abstractNote = {A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Ni n (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni7 core (a pentagonal bipyramidal structure) except Ni38 cluster. The lowest-energy structure of Ni38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.},
doi = {10.1134/S0022476616050048},
journal = {Journal of Structural Chemistry},
issn = {0022-4766},
number = 5,
volume = 57,
place = {United States},
year = {2016},
month = {9}
}

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