Novel Metallic Clathrates of Group-IV Elements and Their Compounds in a Dense Hexagonal Lattice
Küçük Resim Yok
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Chemical Soc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Further, to recently introduced metallic NaSi6 and Si-6 clathrate structures, we show that not only Si but also other group-IV elements, such as C, Ge, and Sn, can form stable and metallic clathrate structures with open channels at the corners of hexagons. These elemental clathrates of Si, Ge, and Sn can be viewed as if they are a combination of 2D metallic planes and perpendicular 1D metallic chains, the interplay of which can give rise to interesting physical effects. 'When free-standing, these atomic planes transform to 2D semiconducting, single-layer structures. The clathrate structure of C, which consists of weakly interacting, vertical hexagonal tubes situated at the corners of a 2D hexagonal lattice, is insulating in the plane but 1D metallic perpendicular to the planes. We also show that stable compound clathrate structures can form by hosting different alkali, alkaline earth, and light transition metal atoms in the open channels of elemental clathrates. These new metallic allotropes of group-IV elements predicted by first-principles calculations based on the density functional theory exhibit features that can be critical fundamentally and technologically.
Açıklama
Anahtar Kelimeler
Total-Energy Calculations, High-Pressure Phases, Bond-Orbital Model, Crystal-Structures, Metastable Phases, Silicon, Transitions, Germanium, Forms, Si
Kaynak
Journal of Physical Chemistry C
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
123
Sayı
24
