Growth and shape transition of small silicon self-interstitial clusters

Lee, Sangheon; Hwang, Gyeong S.

doi:10.1103/physrevb.78.045204

Cited by 28 publications

(4 citation statements)

References 54 publications

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“…For cluster sizes of three through seven, estimates were obtained by linear interpolation between the end points of sizes two and eight. This approach contrasts with literature28, 33–36 that reports a non‐monotonic progression of cluster dissociation energy with increasing size; for example, minima appear at sizes of roughly four and eight atoms. However, the interpolation follows the spirit of maximum likelihood estimation 37.…”

Section: Experimental Methodscontrasting

confidence: 64%

Spontaneous Translocation of Antitumor Oxaliplatin, its Enantiomeric Analogue, and Cisplatin from One Strand to Another in Double‐Helical DNA

Malina¹,

Natile²,

Brabec³

2013

Chemistry A European J

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Oxaliplatin and cisplatin belong to the class of platinum-based anticancer agents. Formation of DNA adducts by these complexes and the consequences for its structure and function, is the mechanistic paradigm by which these drugs exert their antitumor activity. We show that employing short oligonucleotide duplexes containing single, site-specific 1,3-intrastrand cross-links of oxaliplatin, its enantiomeric analogue, or cisplatin and by using gel electrophoresis that under physiological conditions the coordination bonds between platinum and the N7 position of guanine residues involved in the cross-links of the Pt(II) complexes can be cleaved. This cleavage may lead to linkage isomerization reactions between these metallodrugs and double-helical DNA. For instance, approximately 25 % 1,3-intrastrand cross-links of the platinum complexes isomerized after 192 h (at 310 K in 200 mM NaClO4). Differential scanning calorimetry of duplexes containing single, site-specific cross-links of oxaliplatin, its enantiomeric analogue, and cisplatin reveals that one of the driving forces that leads to the lability of DNA cross-links of these metallodrugs is a difference between the thermodynamic destabilization induced by the cross-link and by the adduct into which it could isomerize. The rearrangements may proceed in the way that cross-links originally formed in one strand of the DNA can spontaneously translocate from one DNA strand to its complementary counterpart, which may evoke walking of the platinum complex on DNA molecule. In addition, the differences in the kinetics of the rearrangement reactions and the thermodynamic destabilization of DNA observed for adducts of oxaliplatin and its enantiomeric analogue confirm that the chirality at the carrier 1,2-diaminocyclohexane ligand can considerably affect structural and other physical properties of DNA adducts and consequently their biological effects. In aggregate, interesting generalization of the results described in this work might be that the migration of oxaliplatin, its enantiomeric analogue, or cisplatin from one strand to another in double-helical DNA controlled by energetic signatures of these agents might contribute to a better understanding of their cytotoxic and mutagenic potential.

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Section: Experimental Methodscontrasting

confidence: 64%

Spontaneous Translocation of Antitumor Oxaliplatin, its Enantiomeric Analogue, and Cisplatin from One Strand to Another in Double‐Helical DNA

Malina¹,

Natile²,

Brabec³

2013

Chemistry A European J

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“…For example, they have a significant role on the power consumption of integrated circuits (since they induce leakage currents) [3,4], and in the energy conversion efficiency in solar cells (they act as carrier traps) [5]. In particular, due to the influence they have on doping, the study of self-interstitial (I) defects has driven extensive experimental [6][7][8][9][10][11] and theoretical [12][13][14][15][16][17][18] work, aimed at determining both the structure and properties of such defects and their interaction with dopants. It is well known that dopant implantation generates a large I supersaturation, and that such excess Is tend to aggregate in defect clusters of different morphology depending on the particular implant and annealing conditions [11].…”

Section: Introductionmentioning

confidence: 99%

{001} loops in silicon unraveled

et al. 2019

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By using classical molecular dynamics simulations and a novel technique to identify defects based on the calculation of atomic strain, we have elucidated the detailed mechanisms leading to the anomalous generation and growth of {001} loops found after ultra-fast laser annealing of ion-implanted Si. We show that the building block of the {001} loops is the very stable Arai tetra-interstitial [N. Arai, S. Takeda, M. Kohyama, Phys. Rev. Lett. 78, 4265 (1997)], but their growth is kinetically prevented within conventional Ostwald ripening mechanisms under standard processing conditions. However, our simulations predict that at temperatures close to the Si melting point, Arai tetra-interstitials directly nucleate at the boundaries of fast diffusing selfinterstitial agglomerates, which merge by a coalescence mechanism reaching large sizes in the nanosecond timescale. We demonstrate that the crystallization of such agglomerates into {001} loops and their subsequent growth is mediated by the tensile and compressive strain fields that develop concurrently around the loops. We also show that further annealing produces the unfaulting of {001} loops into perfect dislocations. Besides, from the simulations we have fully characterized the {001} loops, determining their atomic structure, interstitial density and formation energy.

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“…The silicon di-interstitial (I 2 ) is the first step in the sequence of the I n complexes. Theoretical calculations have predicted that I 2 is highly mobile in Si [4][5][6][7], so it is thought that di-interstitials play an important role in self-interstitial clustering and can interact with other lattice defects [7][8][9]. The available experimental results on the electronic and dynamic properties of I 2 and its interactions with other defects in Si are, however, very limited [10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Structure, Electronic Properties and Annealing Behavior of Di-Interstitial-Oxygen Center in Silicon

Маркевич

Peaker

Hamilton

et al. 2015

SSP

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It is argued in this work that a DLTS signal associated with hole emission from a radiation-induced defect with an energy level at Ev + 0.09 eV is related to a complex of silicon di-interstitial with an oxygen atom (I2O). This signal has been observed in the DLTS spectra of p-type Si:O samples irradiated with either 4-6 MeV electrons or alpha particles. Isochronal and isothermal annealing studies of the samples have shown that the defect responsible for the DLTS signal from the Ev + 0.09 eV level disappears upon heat-treatments in the temperature range 75-100 °C and its formation and annealing behavior is similar to that of a center giving rise to the infrared absorption band at 936 cm-1 previously assigned to a local vibrational mode (LVM) due to the I2O complex. Possible configurations of the I2O complex have been found by ab-initio modeling and analyzed. Formation and binding energies, energy levels and LVMs for different configurations have been determined. It has been found that the minimum energy configuration of the I2O complex consists of the compact I2 to which a divalent interstitial oxygen atom is attached. Calculated values of the strongest LVM (ν = 971 см-1 ) and position of the donor level {Ev + (0.11-0.13) eV} for the minimum energy configuration are very close to those assigned to the I2O defect in the infrared absorption and DLTS experiments.

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Growth and shape transition of small silicon self-interstitial clusters

Cited by 28 publications

References 54 publications

Spontaneous Translocation of Antitumor Oxaliplatin, its Enantiomeric Analogue, and Cisplatin from One Strand to Another in Double‐Helical DNA

Spontaneous Translocation of Antitumor Oxaliplatin, its Enantiomeric Analogue, and Cisplatin from One Strand to Another in Double‐Helical DNA

{001} loops in silicon unraveled

Structure, Electronic Properties and Annealing Behavior of Di-Interstitial-Oxygen Center in Silicon

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