A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

Abstract

CrN, one of the most investigated transition metal nitrides, is noted for its wear, corrosion, and oxidation resistance. It also has many other unique chemical and mechanical properties. In the present study, we conducted a density functional theory (DFT) analysis to probe the structural, electronic, and optical properties of pristine and Mo-doped CrN structures in non-crystalline phases using different combinations in which one or two Cr and/or N atoms were substituted by Mo. This study found that the Cr 4 Mo 2 N 2 structure was chemically and energetically the most stable species among the six considered clusters (

A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters

“…The Mulliken charge distribution has a direct impact on the energy of the bandgap 27 and plays a significant role in understanding different properties of the clusters such as intermolecular interaction, electronic properties, adsorption, and stability. 36 In the BeO nanoclusters, positively charged Be atoms act as electron donors and all negatively charged O atoms act as electron acceptors due to the high difference in electronegativity of Be (electronegativity 1.57e) and O (electronegativity 3.44e) atoms. 37 After doping with Sc (electronegativity 1.36e), Ti (electronegativity 1.54e), and V (electronegativity 1.63e), all the transition metals also acted as electron donors except for Be 3 O 3 Ti 2 , Be 3 O 3 V 2 , and Be 4 O 4 Ti 2 , where one of the transition metals (Be-sited TM) has a net negative charge and acts as electron receptors due to excess electrons that are drained from neighboring Be atoms because of comparative electronegativity differences, but the O-sited TM behaves as electron donors interacting with O apprehending higher electronegativity than the TMs as other clusters.…”

“…Higher dipole moments refer to greater polarity as well as reactivity to the clusters and less structural stability, and vice versa. 36 The dipole moments of pristine and doped clusters have been tabulated in Table II.…”