Formation and Stability of Low‐Dimensional Structures for Group VIIIB and IB Transition Metals: The Role of sd⁴ Hybridization

Abstract

A quasi‐sd4 hybridization state for group VIIIB and IB face‐centered cubic (FCC) transition metals in low‐dimensional nanostructures is identified, in contrast to the sd5 hybridization state in bulk. For Au, a novel three‐shelled nanowire is designed with a hexagonal close‐packed core in the sd5 hybridization, wrapped by FCC‐(111) shell that adopts the quasi‐sd4 hybridization. This new nanostructure exhibits remarkable stability and electronic properties.

First‐principles investigation of elastic and electronic properties of double transition metal carbide MXenes

“…For example, the lattice parameter of Mo 2 NbC 2 is 3.045 Å which is higher than both Mo 2 VC 2 (2.942 Å) and Mo 2 TaC 2 (3.038 Å). The observed trend in the higher lattice constant for Nb and Ta cases is related to their higher ionic radius compared to Ti and V‐3d TMs and scalar‐relativistic effect 62 . Additionally, the calculated bond lengths illustrated in Figures 1 and S1, and Table S2 show an increase in the M′–C (M′ = Mo, Cr) bond lengths in the outermost layer after surface functionalization is consistent with other work 48 .…”

“…The observed trend in the higher lattice constant for Nb and Ta cases is related to their higher ionic radius compared to Ti and V-3d TMs and scalar-relativistic effect. 62 Additionally, the calculated bond lengths illustrated in Figures 1 and S1, and Table S2 show an increase in the M′-C (M′ = Mo, Cr) bond lengths in the outermost layer after surface functionalization is consistent with other work. 48 The lowest change in bond lengths were observed for Mo 2 TiC 2 and Cr 2 TaC 2 substrates which implies the weakest effect of surface functionalization on the structural properties when compared to other structures.…”

Rationally Designed High-Performance Spin Filter Based on Two-Dimensional Half-Metal Cr2NO2

“…Two-dimensional (2D) materials, with few atomic layers along the vertical direction, are coined as ideal candidates for atomic-scale devices. A variety of 2D materials, such as graphene, MoS 2 , black phosphorus, 1 and Au atomic layers, 15 have been investigated for a wide range of non-magnetic applications. However, the utilization of 2D materials in magnetic devices is rare.…”