01892nas a2200169   4500008004100000022001400041245012200055210006900177260007100246300001400317490000800331520118500339100002401524700002601548700001601574856013201590       2009                        eng d  a1932-744700aDensity functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters0 aDensity functional investigation of relativistic effects on the   a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAPR  a7101-71060 v1133 a<p>The influence of relativistic effects on the structure, vibrational modes, and reactivity of recently discovered tertrahedral gold clusters (Au(19) and Au(20)) are investigated using density functional methods. The intramolecular reactivity of the clusters was analyzed using density functional-based reactivity descriptors. The work shows that whereas the structural properties and vibrational modes are considerably affected by the relativistic effects, the reactivity trends based on Fukui function calculation on various atoms within this cluster remain unaffected by the absence or presence of relativistic effects. The reactivity descriptors reveal that the vertex atoms are the most reactive ones in Au(20) toward a nucleophilic attack. On the other hand, atoms connecting the missing vertex edge with the pyramid base along with the vertex atom are the most reactive for a nucleophilic attack in Au(19). The atoms lying at the center of each face are favorable for an electrophilic attack in both cases. Interestingly, the atoms with a missing cap in Aulg are highly favorable for electrophilic attack, and Au(20) has more sites for a favorable nucleophilic attack.</p>1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/density-functional-investigation-relativistic-effects-structure-and-reactivity-tetrahedral-000820nas a2200169   4500008004100000022001400041245013700055210006900192260007100261300001400332490000800346520014600354100002400500700002600524700001600550856008400566       2010                        eng d  a1932-744700aUnderstanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors0 aUnderstanding the reactivity properties of Aun 6 n 13 clusters u  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAPR  a6690-67030 v1143 a<p>{Relativistic density functional theory (DFT) based calculations have been performed on gold clusters with six to thirteen atoms (Au-n</p>1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/understanding-reactivity-properties-au-n-6-000844nas a2200181   4500008004100000022001400041245011600055210006900171260007100240300001600311490000800327520014800335100002400483700002600507700001900533700001600552856009400568       2011                        eng d  a1932-744700aFinite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation0 aFinite temperature behavior of gas phase neutral Aun 3 n 10 clus  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcSEP  a17278-172850 v1153 a<p>{Relativistic density functional theory (DFT) based molecular dynamical simulations are performed on gold clusters with 3-10 atoms (Au-n</p>1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aMishra, Deepti1 aPal, Sourav  uhttps://library.ncl.res.in/content/finite-temperature-behavior-gas-phase-neutral-au-n-3-001859nas a2200229   4500008004100000022001400041245010400055210006900159260007300228300001200301490000800313520098400321653001801305653004001323653003001363653002201393653002501415100002401440700002601464700001601490856012301506       2012                        eng d  a0920-586100aFirst principle investigation on the thermal stability of a golden fullerene: a case study of Au-320 aFirst principle investigation on the thermal stability of a gold  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcDEC  a106-1090 v1983 a<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>10aAu-32 cluster10aBorn-Oppenheimer molecular dynamics10aDensity functional theory10aGolden fullerenes10aRelativistic effects1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/first-principle-investigation-thermal-stability-golden-fullerene-case-study-au-32-0