dorsal/arxiv
View SchemaEvolution in the structural and bonding properties of Aluminum-Lithium clusters
| Authors | S. Chacko, D. G. Kanhere, V. V. Paranjape |
|---|---|
| Categories | |
| ArXiv ID | physics/0309101 |
| URL | https://arxiv.org/abs/physics/0309101 |
| DOI | 10.1103/PhysRevA.70.023204 |
Abstract
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The growth pattern in these clusters is divided in two broad categories: the first one consisting of a bent rhombus of Al2Li2 ($n$=2-4) and the second one consisting of a pentagonal ring ($n$=7-9,11). A substantial charge transfer is seen in nearly all clusters with the exception of Al2Li2 where the charge transfer is not significant. In clusters with more than six Al atoms, the eigenvalue spectrum is divided into two groups: a lower group of jellium-like states and a higher group of localized bonds formed through the interaction of the $p$ electrons on each of the Al atoms. Finally, we have discussed the tetravalent behavior of Al atoms arising due to a charge transfer from the Li atoms to the Al atoms.
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"abstract": "We present a systematic study of the geometries, energetics, electronic\nstructure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11),\nAl$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using\nBorn-Oppenheimer molecular dynamics within the framework of density functional\ntheory. The growth pattern in these clusters is divided in two broad\ncategories: the first one consisting of a bent rhombus of Al2Li2 ($n$=2-4) and\nthe second one consisting of a pentagonal ring ($n$=7-9,11). A substantial\ncharge transfer is seen in nearly all clusters with the exception of Al2Li2\nwhere the charge transfer is not significant. In clusters with more than six Al\natoms, the eigenvalue spectrum is divided into two groups: a lower group of\njellium-like states and a higher group of localized bonds formed through the\ninteraction of the $p$ electrons on each of the Al atoms. Finally, we have\ndiscussed the tetravalent behavior of Al atoms arising due to a charge transfer\nfrom the Li atoms to the Al atoms.",
"arxiv_id": "physics/0309101",
"authors": [
"S. Chacko",
"D. G. Kanhere",
"V. V. Paranjape"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevA.70.023204",
"title": "Evolution in the structural and bonding properties of Aluminum-Lithium clusters",
"url": "https://arxiv.org/abs/physics/0309101"
},
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