Computational Notes on The Effect of (Li-Na-K) on Calcium Zinc Phosphate Oxide Glasses

被引：3

作者：

Ibrahim, Medhtat A. ^{[1
]}

Ezzat, Hend A. ^{[2
]}

Meng, Fanli ^{[3
]}

Yahia, Ibrahim S. ^{[4
,5
,6
]}

Zahran, Heba Y. ^{[4
,5
,6
]}

Elhaes, Hanan ^{[7
]}

机构：

[1] Natl Res Ctr, Spect Dept, Mol Spect & Modeling Unit, 33 El Bohouth Str, Giza 12622, Egypt

[2] Natl Res Inst Astron & Geophys Nano NRIAG, Solar & Space Res Dept, Nano Technol Unit, Cairo 11731, Egypt

[3] Northeastern Univ, Coll Informat Sci & Engn, Shenyang 110819, Peoples R China

[4] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia

[5] King Khalid Univ, Fac Sci, Dept Phys, Adv Funct Mat & Optoelect Lab AFMOL, POB 9004, Abha, Saudi Arabia

[6] Ain Shams Univ, Fac Educ, Phys Dept 2, Semicond Lab,Met Lab,Nanosci Lab Environm & Biome, Cairo 11757, Egypt

[7] Ain Shams Univ, Fac Women Arts Sci & Educ, Phys Dept, Cairo 11757, Egypt

来源：

BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY | 2020年 / 10卷 / 06期

关键词：

Phosphate glass; Nano metal oxides; Hartree-Fock; Alkali elements; MOLECULAR-DYNAMICS; OPTICAL-PROPERTIES; ELUCIDATION; ADSORPTION;

D O I：

10.33263/BRIAC106.69066911

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A model molecule for P4O10-ZnO-CaO is constructed to build Calcium Zinc Phosphate Oxide glasses. Then the effect of alkalis Li: Na and K upon the model molecule is studied with ab initio Hartree-Fockat HF/3-21G** level of theory. The overall aim is to evaluate the electronic properties of both the model molecules and alkali substituted molecules. The calculated parameters. including highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LEMO) bandgap energies; Total dipole moment (TDM) and molecular electrostatic potentials (MESP) are calculated. It has also been observed that the calculated TDM of the glassy system P4O10-ZnO-CaO is increased while the HOMOH/LUMO band gap is decreased as an indication for the reactivity of the studied model molecules. The active sites for the studied models are described by the calculated MESP, which is confirming the results of both TDM and HOMO/LUMO.

引用

页码：6906 / 6911

页数：6

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