dorsal/arxiv
View SchemaStructure and stability of copper clusters : A tight-binding molecular dynamics study
| Authors | Mukul Kabir, Abhijit Mookerjee, A. K. Bhattacharya |
|---|---|
| Categories | |
| ArXiv ID | physics/0310144 |
| URL | https://arxiv.org/abs/physics/0310144 |
| DOI | 10.1103/PhysRevA.69.043203 |
| Journal | Physical Review A 69, 043203 (2004) |
Abstract
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble metal clusters. In particular, the structure and stability of $Cu_n$ clusters for $n=3-55$ are studied by using this technique. The results for small $Cu_n$ clusters ($n=3-9$) show good agreement with {\it ab initio} calculations and available experimental results. In the size range $10\le n \le 55$ most of the clusters adopt icosahedral structure which can be derived from the 13-atom icosahedron, the polyicosahedral 19-, 23-, and 26-atom clusters and the 55-atom icosahedron, by adding or removing atoms. However, a local geometrical change from icosahedral to decahedral structure is observed for $n = 40-44$ and return to the icosahedral growth pattern is found at $n=45$ which continues. Electronic "magic numbers" ($n=2$, 8, 20, 34, 40) in this regime are correctly reproduced. Due to electron pairing in HOMOs, even-odd alternation is found. A sudden loss of even-odd alternation in second difference of cluster binding energy, HOMO-LUMO gap energy and ionization potential is observed in the region $n\sim40$ due to structural change there. Interplay between electronic and geometrical structure is found.
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"abstract": "In this paper we propose a tight-binding molecular dynamics with parameters\nfitted to first-principles calculations on the smaller clusters and with an\nenvironment correction, to be a powerful technique for studying large\ntransition/noble metal clusters. In particular, the structure and stability of\n$Cu_n$ clusters for $n=3-55$ are studied by using this technique. The results\nfor small $Cu_n$ clusters ($n=3-9$) show good agreement with {\\it ab initio}\ncalculations and available experimental results. In the size range $10\\le n \\le\n55$ most of the clusters adopt icosahedral structure which can be derived from\nthe 13-atom icosahedron, the polyicosahedral 19-, 23-, and 26-atom clusters and\nthe 55-atom icosahedron, by adding or removing atoms. However, a local\ngeometrical change from icosahedral to decahedral structure is observed for $n\n= 40-44$ and return to the icosahedral growth pattern is found at $n=45$ which\ncontinues. Electronic \"magic numbers\" ($n=2$, 8, 20, 34, 40) in this regime are\ncorrectly reproduced. Due to electron pairing in HOMOs, even-odd alternation is\nfound. A sudden loss of even-odd alternation in second difference of cluster\nbinding energy, HOMO-LUMO gap energy and ionization potential is observed in\nthe region $n\\sim40$ due to structural change there. Interplay between\nelectronic and geometrical structure is found.",
"arxiv_id": "physics/0310144",
"authors": [
"Mukul Kabir",
"Abhijit Mookerjee",
"A. K. Bhattacharya"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevA.69.043203",
"journal_ref": "Physical Review A 69, 043203 (2004)",
"title": "Structure and stability of copper clusters : A tight-binding molecular dynamics study",
"url": "https://arxiv.org/abs/physics/0310144"
},
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