Accession Number:

AD1036236

Title:

Semi-Metallic Be5C2 Monolayer Global Minimum with Quasi-Planar Pentacoordinate Carbons and Negative Poissons Ratio (Open Access Publisher's Version)

Descriptive Note:

Journal Article - Open Access

Corporate Author:

NANJING NORMAL UNIV (CHINA) NANJING China

Personal Author(s):

Report Date:

2016-05-03

Pagination or Media Count:

7.0

Abstract:

Designing new materials with novel topological properties and reduced dimensionality is always desirable for material innovation. Here we report the design of a two-dimensional material, namely Be5C2 monolayer on the basis of density functional theory computations. InBe5C2 monolayer, each carbon atom binds with five beryllium atoms in almost the same plane, forming a quasi-planar pentacoordinate carbon moiety. Be5C2 monolayer appears to have good stability as revealed by its moderate cohesive energy, positive phonon modes and high melting point. It is the lowest-energy structure with the Be5C2 stoichiometry in two-dimensional space and therefore holds some promise to be realized experimentally. Be5C2 monolayer is a gapless semiconductor with a Dirac-like point in the band structure and also has an unusual negative Poissons ratio. If synthesized, Be5C2 monolayer may find applications in electronics and mechanics.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE