@article { ISI:000311350000015,
	title = {First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32},
	journal = {Catalysis Today},
	volume = {198},
	number = {1, SI},
	year = {2012},
	month = {DEC},
	pages = {106-109},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>Structural and electronic properties of Au-32 cluster are analyzed using relativistic density functional theory (DFT) based methods. Further, DFT based molecular dynamical (MD) simulations are performed on Au-32 golden fullerene with an aim of understanding its thermal stability at various working temperatures. Various conformations being populated at different temperatures of a cluster are analyzed. The study shows that the ground state icosahedral conformation is stable only up to 300 K and structure remains in a hollow conformation only up to 400 K. This clearly explains the reasons for failure by experimentalists in trapping the unique fullerene conformation in spite of the theoretical predictions of it being a very stable one. The above MD study also indicates that the bare fullerene Au-32 cluster (without any stabilizing ligands) can be used for potential catalytic applications only around room temperatures. (C) 2012 Elsevier B. V. All rights reserved.</p>},
	keywords = {Au-32 cluster, Born-Oppenheimer molecular dynamics, Density functional theory, Golden fullerenes, Relativistic effects},
	issn = {0920-5861},
	doi = {10.1016/j.cattod.2012.04.072},
	author = {De, Himadri Sekhar and Krishnamurty, Sailaja and Pal, Sourav}
}
@article {49362,
	title = {Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study},
	journal = {Computational and Theoretical Chemistry},
	volume = {1239},
	year = {2024},
	month = {SEP},
	pages = {114762},
	type = {Article},
	abstract = {<p>
	This study compares three organic compounds-benzotriazole (BTAH), imidazole (IM), and indazole-5-amine (AIA)-as corrosion inhibitors for copper substrates. Using Density Functional Theory (DFT) and Born-Oppenheimer Molecular Dynamics (BOMD) calculations, it identifies AIA as a promising and cost-effective alternative to the toxic BTAH. The adsorption strength on Cu(1 0 0) surfaces is ranked AIA\&gt;BTAH\&gt;IM for both neutral and deprotonated forms. These findings are supported by electronic parameter studies, including Bader charge analysis, density of states (DOS), charge density differences (CDD), and frontier molecular orbital analysis. AIA shows the best adsorption in a parallel orientation at the top site. Packing studies reveal that hydrogen bonding stabilizes the interaction energies within self-assembled AIA aggregates. Organometallic complexation studies reveal that deprotonated BTAH exhibits higher interaction energy with a single Cu atom compared to AIA when bonded through the carbon end, consistent with the findings from BOMD studies. However, on periodic Cu surfaces, AIA outperforms BTAH molecules as seen from adsorption energies. This investigation highlights AIA{\textquoteright}s potential as a superior and more economical corrosion inhibitor for copper.</p>
},
	keywords = {Adsorption, Born-Oppenheimer molecular dynamics, Corrosion inhibition, Density functional theory, Indazole derivatives},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2024.114762},
	author = {Samal, Pragnya Paramita and Singh, Chandrodai Pratap and Tiwari, Shivani and Shah, Vaishali and Krishnamurty, Sailaja}
}
