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Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

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Abstract

A new complex named HMNd has been basically designed by doping rare-earth neodymium metal inside the hexamine surface HM. Density functional theory (DFT) calculations were carried out using B3LYP functional with split basis set GENECP to examine their geometrical, electronic, and non-linear optical properties of newly designed complex HMNd. After getting stable geometry of HMNd, its optoelectronic properties were compared with pure HM surface to check the influence of doping. HMNd revealed the obvious reduction in band gap energies from 8.4 eV (HM) to 1.79 eV (HMNd) as confirmed through DOS analysis. The highest hyperpolarizability and linear isotropic polarizability values of 6.8 × 105 a.u and 262.81 a.u respectively are perceived in HMNd. Electronic and thermodynamic stability of the designed complex has been confirmed through their vertical ionization and interaction energies. As revealed through the UV–visible analysis, doping with neodymium metal (HMNd) shifts the absorption to IR region with λmax of 2699.63 nm which leads towards the production of new materials. These upshots highlight the adequacy of designed complex providing gateway for designing new IR NLO materials in laser frequency conversion technology having usages in versatile fields.

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Funding

Funding acquisition from the University of Agriculture Faisalabad (UAF), Pakistan.

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan

    Shanza Hameed, Shehla Gul, Muhammad Ans, Ijaz Ahmed Bhatti, Javed Iqbal & Rasheed Ahmad Khera

  2. Department of Chemistry, COMSAT University, Abbottabad Campus, Abbottabad, 22060, KPK, Pakistan

    Khurshid Ayub

  3. Department of Chemistry, College of Science, University of Bahrain, Sakhir, P.O. Box 32038, Bahrain

    Javed Iqbal

Authors
  1. Shanza Hameed
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  2. Shehla Gul
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  3. Muhammad Ans
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  4. Ijaz Ahmed Bhatti
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  5. Khurshid Ayub
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  6. Javed Iqbal
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  7. Rasheed Ahmad Khera
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Contributions

All the authors contributed efficiently and dedicatedly to this manuscript and their credit to this manuscript is summarized as follows.

Shanza Hameed, Investigation; formal analysis; validation; visualization; writing—original draft

Shehla Gul, Visualization; data curation; validation; writing—review & editing.

Muhammad Ans, Supervision; resources; software; interpretation of data; visualization; data curation; validation; revision; writing—review & editing.

Ijaz Ahmed Bhatti, Revision; visualization; data curation; validation; writing—review & editing.

Khurshid Ayub, Visualization; data curation; validation; writing—review & editing.

Javed Iqbal, Supervision; resources; software; interpretation of data; visualization; data curation; validation; revision; writing—review & editing.

Rasheed Ahmad Khera, Methodology; supervision; resources; software; interpretation of data; visualization; data curation; validation; writing—review & editing.

Corresponding authors

Correspondence to Muhammad Ans, Javed Iqbal or Rasheed Ahmad Khera.

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Hameed, S., Gul, S., Ans, M. et al. Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior. J Mol Model 28, 381 (2022). https://doi.org/10.1007/s00894-022-05364-9

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