DENSITY FUNCTIONAL INVESTIGATION OF STRUCTURES AND ENERGETICS OF PURE AND SN-DOPED SMALL LITHIUM CLUSTERS

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ANSARINO MASOUD; ZORRIASATEIN SHAHAB

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Journal Paper

Paper Information

Journal: JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL) Year:2012 | Volume:6 | Issue:6 Page(s): 1-6

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Title

DENSITY FUNCTIONAL INVESTIGATION OF STRUCTURES AND ENERGETICS OF PURE AND SN-DOPED SMALL LITHIUM CLUSTERS

Author(s)

ANSARINO MASOUD | ZORRIASATEIN SHAHAB | Issue Writer Certificate

Keywords

CLUSTER

AB INITIO

DFT

GROUND STATE

Abstract

Ground state geometry, energetics, and bonding of pure Lin (n=2 - 9) and impure LinSn (n=1 - 8) small CLUSTERs are investigated using the density functional theory. Introducing a single Sn impurity significantly changes the geometry of the host CLUSTERs forn>5. Although the Sn atom is not trapped inside the CLUSTER, it has the greatest coordination number among other atoms in the CLUSTER. The analyses showed that the nearest neighbor bond lengths in Sn are approximately 10% shorter than those in Li. The results elucidate that the binding energy per atom in impure CLUSTERs is greater than that in pure CLUSTERs. Finally, it is shown that for Li8 and Li4Sn CLUSTERs that each have with eight valence electrons, the greater gap in the highest occupied molecular orbital and the lowest unoccupied molecular orbital results in a more stable CLUSTER.

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APA: Copy

ANSARINO, MASOUD, & ZORRIASATEIN, SHAHAB. (2012). DENSITY FUNCTIONAL INVESTIGATION OF STRUCTURES AND ENERGETICS OF PURE AND SN-DOPED SMALL LITHIUM CLUSTERS. JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), 6(6), 1-6. SID. https://sid.ir/paper/318694/en

Vancouver: Copy

ANSARINO MASOUD, ZORRIASATEIN SHAHAB. DENSITY FUNCTIONAL INVESTIGATION OF STRUCTURES AND ENERGETICS OF PURE AND SN-DOPED SMALL LITHIUM CLUSTERS. JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL)[Internet]. 2012;6(6):1-6. Available from: https://sid.ir/paper/318694/en

IEEE: Copy

MASOUD ANSARINO, and SHAHAB ZORRIASATEIN, “DENSITY FUNCTIONAL INVESTIGATION OF STRUCTURES AND ENERGETICS OF PURE AND SN-DOPED SMALL LITHIUM CLUSTERS,” JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), vol. 6, no. 6, pp. 1–6, 2012, [Online]. Available: https://sid.ir/paper/318694/en

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