First-principles studies on the structural and electronic properties of as clusters

Jialin Yan; Jingjing Xia; Qinfang Zhang; Binwen Zhang; Baolin Wang

doi:10.3390/ma11091596

First-principles studies on the structural and electronic properties of as clusters

Jialin Yan
, Jingjing Xia
, Qinfang Zhang
, Binwen Zhang
, Baolin Wang

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

5 Downloads (Pure)

Abstract

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2-24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n â‰¥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

Original language	English
Article number	1596
Number of pages	13
Journal	Materials
Volume	11
Issue number	9
DOIs	https://doi.org/10.3390/ma11091596
Publication status	Published - 2018

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© 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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title = "First-principles studies on the structural and electronic properties of as clusters",

abstract = "Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2-24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n {\^a}‰¥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.",

author = "Jialin Yan and Jingjing Xia and Qinfang Zhang and Binwen Zhang and Baolin Wang",

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T1 - First-principles studies on the structural and electronic properties of as clusters

AU - Yan, Jialin

AU - Xia, Jingjing

AU - Zhang, Qinfang

AU - Zhang, Binwen

AU - Wang, Baolin

PY - 2018

Y1 - 2018

N2 - Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2-24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n â‰¥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

AB - Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2-24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n â‰¥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

UR - https://hdl.handle.net/1959.7/uws:66366

U2 - 10.3390/ma11091596

DO - 10.3390/ma11091596

M3 - Article

SN - 1996-1944

VL - 11

JO - Materials

JF - Materials

IS - 9

M1 - 1596

ER -

First-principles studies on the structural and electronic properties of as clusters

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