A density functional theory study of small bimetallic PdnAl (n=1–8) clusters

Theoretical DFT study of homonuclear and binary transition-metal dimers

“…the proposed ground state is not conclusive for some of the heteronuclear dimers studied in this work. A number of other DFT schemes have been employed to study different heteronuclear dimers (or atomic clusters), for example, Pt-Au [25], Pt-Fe [26], Pd-Ag [31], Rh-Co [32], and more recently Pt-(Ti, V) [27], and Pd-Al [33] all of which reproduce some of the experimental data reasonably well depending on the approximation employed. This stimulates a systematic study in technologically relevant bimetallic systems, while gaining insight on relevant physical properties under different theoretical approaches such as DFT.…”

Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters

“…[33], Al-Au [34,35], and Pd [1] clusters. According to this figure, Al 6 and Al 13 have the maximum hardness while Al 2 and Al 9 have the minimum hardness.…”

“…The study of nanoclusters is an important subject of research due to their various applications in many fields [1][2][3][4][5][6]. By studying the properties of nanoclusters as a function of size, one hopes to learn how the bulk properties evolve and it can be providing important clues to the understanding of the mechanism of catalysis and other chemical properties [2,3].…”

Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Si n (n=1–11) Clusters: A Density Functional Study

“…In the past few decades, the binary clusters have aroused considerable interest [1][2][3][4][5][6]. Silicon is a semiconductor element of great importance for applications in microelectronic technology and material science, and silicon clusters have been extensively investigated both experimentally and theoretically [7][8][9][10][11][12][13].…”

“…Oharaa et al [16] reported experimental evidence for the geometric and electronic structures of metal-encapsulating Si cage cluster ions TMSi n -(TM = Ti, Hf, Mo, and W; n = [8][9][10][11][12][13][14][15][16][17][18] and found that the electron affinity of TMSi n shows local minima around n = 15-16. Koyasu et al [17] investigated the electronic properties of MSi n (M = Sc, Ti, V, Y, Zr, Nb, Lu, Tb, Ho, Hf, and Ta; n = [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] clusters using the anion photoelectron spectroscopy at 213 nm. The results indicated that ScSi 16 -, TiSi 16 , VSi 16 + , NbSi 16 + , and TaSi 16 + are generated in large quantities due to both electronic and geometric closings.…”