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Title: On the properties of Au2₂P₃ z (z = -1, 0, +1): analysis of geometry, interaction, and electron density

Abstract

Au₂P₃, the only metastable binary phase of gold phosphide, has been discovered to exhibit remarkable semiconductor properties among metal phosphides. A systematic study on the geometry, the transformation of Au₂P₃ into different valence states and the different interactions among the atoms of the species is performed by using the density functional theory (DFT) method. The global minimum of Au₂P₃- is a 3D structure with C s symmetry. This structure could be distorted from a planar configuration of Au₂P₃ which decreases the steric effect on it and leads to a new stable configuration. An analogous planar configuration, a local minimum rather than a global minimum, is also found in Au₂P₃⁺, due to the electron effect acting on the structure. Natural bond orbital (NBO) analysis reveals the re-distribution progression of the charge within the species. The central located Au atom and another no. 5 positioned P atom play significant roles on the structures. P5, as an electron adjuster, balances the electron distribution at different valence states of the structures. Deformation density analysis supplies information about charge transfer and the bonding type between two adjacent atoms as well. Looking deep into the bonding types, as electron localization function (ELF) suggests, the interaction betweenmore » two adjacent P atoms (P3 and P4) of Au₂P₃ belongs to a strong covalent bond. The Au–P interactions among the configurations could be classified as weak classical covalent bonds through the atoms in molecules (AIM) dual parameter analysis. And for the first time, the weak interaction between the two adjacent Au atoms (Au1 and Au2) of the charged states of Au₂P₃ (Au₂P₃⁻ and Au₂P₃⁺), are verified and different from the neutral Au₂P₃ through the reduced density gradient (RDG) analysis.« less

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1222093
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: RSC Advances, 5(33):26071-26080
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Xu, Kang-Ming, Jiang, Shuai, Zhu, Yu-Peng, Huang, Teng, Liu, Yi-Rong, Zhang, Yang, Lv, Yu-Zhou, and Huang, Wei. On the properties of Au2₂P₃z (z = -1, 0, +1): analysis of geometry, interaction, and electron density. United States: N. p., 2015. Web. doi:10.1039/C5RA00131E.
Xu, Kang-Ming, Jiang, Shuai, Zhu, Yu-Peng, Huang, Teng, Liu, Yi-Rong, Zhang, Yang, Lv, Yu-Zhou, & Huang, Wei. On the properties of Au2₂P₃z (z = -1, 0, +1): analysis of geometry, interaction, and electron density. United States. doi:10.1039/C5RA00131E.
Xu, Kang-Ming, Jiang, Shuai, Zhu, Yu-Peng, Huang, Teng, Liu, Yi-Rong, Zhang, Yang, Lv, Yu-Zhou, and Huang, Wei. Mon . "On the properties of Au2₂P₃z (z = -1, 0, +1): analysis of geometry, interaction, and electron density". United States. doi:10.1039/C5RA00131E.
@article{osti_1222093,
title = {On the properties of Au2₂P₃z (z = -1, 0, +1): analysis of geometry, interaction, and electron density},
author = {Xu, Kang-Ming and Jiang, Shuai and Zhu, Yu-Peng and Huang, Teng and Liu, Yi-Rong and Zhang, Yang and Lv, Yu-Zhou and Huang, Wei},
abstractNote = {Au₂P₃, the only metastable binary phase of gold phosphide, has been discovered to exhibit remarkable semiconductor properties among metal phosphides. A systematic study on the geometry, the transformation of Au₂P₃ into different valence states and the different interactions among the atoms of the species is performed by using the density functional theory (DFT) method. The global minimum of Au₂P₃- is a 3D structure with Cs symmetry. This structure could be distorted from a planar configuration of Au₂P₃ which decreases the steric effect on it and leads to a new stable configuration. An analogous planar configuration, a local minimum rather than a global minimum, is also found in Au₂P₃⁺, due to the electron effect acting on the structure. Natural bond orbital (NBO) analysis reveals the re-distribution progression of the charge within the species. The central located Au atom and another no. 5 positioned P atom play significant roles on the structures. P5, as an electron adjuster, balances the electron distribution at different valence states of the structures. Deformation density analysis supplies information about charge transfer and the bonding type between two adjacent atoms as well. Looking deep into the bonding types, as electron localization function (ELF) suggests, the interaction between two adjacent P atoms (P3 and P4) of Au₂P₃ belongs to a strong covalent bond. The Au–P interactions among the configurations could be classified as weak classical covalent bonds through the atoms in molecules (AIM) dual parameter analysis. And for the first time, the weak interaction between the two adjacent Au atoms (Au1 and Au2) of the charged states of Au₂P₃ (Au₂P₃⁻ and Au₂P₃⁺), are verified and different from the neutral Au₂P₃ through the reduced density gradient (RDG) analysis.},
doi = {10.1039/C5RA00131E},
journal = {RSC Advances, 5(33):26071-26080},
number = ,
volume = ,
place = {United States},
year = {Mon Mar 02 00:00:00 EST 2015},
month = {Mon Mar 02 00:00:00 EST 2015}
}