Computational Nanomaterials Design:  towards the Realization of Nanoparticle use in  Radiotherapy Case Study 2: Adsorption states of  At on Au (111) Surface

Tanudji, Jeffrey; Aspera, Susan Meñez; Kasai, Hideaki; Okada, Michio; Ogawa, T.; Nakanishi, Hiroshi

doi:10.9734/psij/2022/v26i7752

Cited by 4 publications

(8 citation statements)

References 34 publications

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“…30 and experiment, 33 to "obvious limitations" of the cluster model, the neglect of cluster relaxation caused by adsorption, and the use of the DFT model without a dispersion correction. However, Tanudji et al, 31 whose results are also much closer to the experiment than those in ref. 32, evaluate the dispersion contribution to the At -Au (111) adsorption energy at ca.…”

Section: Introductionsupporting

confidence: 59%

“…To address significant discrepancies in theoretical At-Au(111) binding energies estimates [30][31][32] attributed by Ryzhkov et al 32 to possible shortcomings of the cluster model used in ref. 30, we first address the potential effects of Au(111) relaxation.…”

Section: Adsorption Of Atomic Astatinementioning

confidence: 99%

“…Several theoretical estimates of elemental At adsorption energy on the (111) gold surface with relativistic density functional theory are available: 130 ± 10 kJ/mol, 30 138 kJ/mol, 31 and 189 kJ/mol. 32 The result derived from thermochromatographic data is 147±15 kJ/mol.…”

Section: Introductionmentioning

confidence: 99%

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Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

Demidov,

Shalaevsky,

Oleynichenko

et al. 2024

Preprint

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The fascination with superheavy elements (SHE) spans the nuclear physics, astrophysics, and theoretical chemistry communities. Extreme relativistic effects govern these elements' chemistry and challenge the traditional notion of the periodic law. The experimental quest for SHE critically depends on theoretical predictions of these elements' properties, especially chemical homology, which allows for successful prototypical experiments with more readily available lighter homologs of SHE. This work is a comprehensive quantum-chemical investigation into astatine (At) as a non-intuitive homolog of element 113, nihonium (Nh). Combining relativistic coupled-cluster and density functional theory approaches, we model the behavior of At and AtOH in thermochromatographic experiments on a pristine gold surface. Insights into the electronic structure of AtOH and NhOH and accurate estimates of At–gold and AtOH–gold adsorption energies rationalize recent experimental findings and justify the use of At as a chemical homolog of Nh for the successful design of future experiments on Nh detection and chemical characterization.

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Section: Introductionsupporting

confidence: 59%

Section: Adsorption Of Atomic Astatinementioning

confidence: 99%

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Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

Demidov,

Shalaevsky,

Oleynichenko

et al. 2024

Preprint

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“…The integration for the first Brillouin zone was performed by a mesh of 5 × 5 × 1 k-points with a Monkhorst-Pack sampling scheme [18]. Finally, van der Waals (vdW) calculations employed the DFT-D3 code developed by Grimme et al [19], based on findings of previous works which showed vdW-incorporated calculations' results bring closer to the results obtained in experiments [13].…”

Section: Methodsmentioning

confidence: 97%

“…CMD ® techniques are also used in the study on biosynthesis of melanin pigment, where the understanding of how melanin is formed contributed to the development of more effective protective agents [11]. Our previous works using CMD ® have found that both iodine and astatine can be adsorbed on Au(111) surface by covalent bonding [12,13]. The choice for such facet is based on the premise that a larger AuNP would have more flat surfaces than edges.…”

Section: Introductionmentioning

confidence: 99%

Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface

Tanudji,

Aspera,

Kasai

et al. 2023

e-J. Surf. Sci. Nanotechnol.

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We have performed first principles calculation study based on density functional theory on the adsorption of iodine and astatine on Au(111) and Au(211), including spin-orbit coupling (SOC) effects in some calculations. These surfaces are the dominant surface termination to represent a face-centered cubic nanoparticle. We found that both iodine and astatine adsorb stronger on the edge-bridge site of the Au(211) surface than on the flat Au(111) surface by about 0.2 eV. This result also makes the adsorbate less likely to diffuse after adsorption on the (211) surface as compared to the (111) surface. Additionally, we found that SOC effects, usually a necessity when considering heavy elements, are not significant in these cases, as can be seen by the energy and geometric data. Finally, we found the difference in adsorption energy between iodine and astatine on gold surface can be expected due to the presence of 4f electrons in astatine, which is not present in iodine. The 4f electrons offer less shielding of the nucleus, making the valence electrons of astatine closer to the nucleus, and therefore a smaller atomic radius. This information is useful both for experimental verification and future developments of gold nanoparticles for radiotherapy.

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