首页/数据集/graphene and gold disordered graphene

graphene and gold disordered graphene

Name: graphene and gold disordered graphene
Creator: Azizollah Shafiekhani
Published: 2026-04-09T12:25:37+08:00

Mendeley Data2026-04-09 收录

石墨烯复合材料

第一性原理计算

数据链接：

https://data.mendeley.com/datasets/gnmrfj5mnt 数据链接链接失效反馈

官方服务：

资源简介：

These are two codes for SIESTA to calculate graphene and Au embedded in graphene with 54 carbons.

应用场景：

提供机构：

Azizollah Shafiekhani

计算材料学

第一性原理计算

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

DataCite Commons2021-02-04 更新50

Effects of strain on the stability of the metallic rutile and insulating M1 p...

二氧化钒相变调控

第一性原理计算

We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide...

B2FIND30

B2CNxTherm461.inFirst-principles prediction of new stable 2D orthorhombic (o)-B2CN and o-B2C2 materials for hydrogen storage applications via lithium decoration.

二维材料储氢

第一性原理计算

We provide the dataset supporting our study on hydrogen storage in 2D B₂C₂ and B₂CN structures. This includes input and output files for structural optimizations, data on dynamical stability, mechanic

NIAID Data Ecosystem10

JVASP-4367.zip

第一性原理计算

材料数据库

JARVIS-DFT data test

Figshare2021-06-30 更新40

YPHON: A package for calculating phonons of polar materials

极性材料声子计算

第一性原理计算

Abstract In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accura

Mendeley Data30

graphene and gold disordered graphene

资源简介：

相关数据集