Evolution of the electronic structure and properties of neutral and charged arsenic clusters

The structure and energetic of AlAsn (n=1–15) clusters: A first-principles study

“…1. For proper comparison I have also shown the ground-state geometries of pure As n (n = 2-16) clusters, which was reported in our recent work [5]. The symmetries, the spin multiplicities, and the electronic states of the most stable AlAs n (n = 1-15) clusters are summarized in Table 2.…”

“…In this paper, the conformations of the pure As n clusters are obtained by reference to the configurations in Refs. [1][2][3][4][5]. The geometries with different symmetries are also optimized for each size.…”

“…(See, for example, the reviews in Refs. [1][2][3][4][5].) One of the main motivations behind these studies is to understand the evolution of physical properties with the size of the cluster.…”

First-Principles Studies on the Structural and Electronic Properties of As Clusters

“…Arsenic has been widely applied in many fields such as semiconductors, optoelectronics, and biopharmaceutics [2,3,4,5,6,7,8,9,10,11]. Besides, vanadium doped phosphorus clusters, and pure and doped arsenic clusters have received a large amount of attention from both experimental and theoretical fields in recent years [12,13,14,15,16,17,18,19,20,21,22,23]. …”

“…Liang et al [19] probed the electronic structure and property of neutral and charged arsenic clusters As n (+1,0,−1) ( n = 2–8). At the B3LYP/6-311+G(d) theoretical level, Guo [20] investigated the geometries and energies for neutral and charged As n ( n = 2–15) clusters, and reported their relative stability, ionization potential, and electron affinity. Baruah et al [23] using a generalized gradient approximation (GGA) to explore the geometry, vibrational modes, and polarizabilities, as well as the infrared and Raman spectra of fullerene-like arsenic cages with n = 4, 8, 20, 28, 32, 36, and 60.…”