Converting Chemically Functionalized Few-Layer Graphene to Diamond Films: A Computational Study

被引：53

作者：

Antipina, Liubov Yu ^{[1
,2
]}

Sorokin, Pavel B. ^{[1
,3
]}

机构：

[1] Technol Inst Superhard & Novel Carbon Mat, Moscow 142190, Russia

[2] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Russia

[3] Natl Univ Sci & Technol MISiS, Moscow 119049, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 05期

基金：

俄罗斯基础研究基金会;

关键词：

INITIO MOLECULAR-DYNAMICS; REVERSIBLE HYDROGENATION; AMMONIA ADSORPTION; CARBON; MONOFLUORIDE; NUCLEATION; GRAPHANE; MODEL;

D O I：

10.1021/jp510390b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose a new way to produce high-quality films of diamond from chemically functionalized few-layer graphene. Our ab initio calculations show that depending on functionalization few-layer graphene may convert spontaneously in a well-defined way to either cubic or hexagonal diamond films with a specific surface and well-defined properties. We provide specific results for the converting process using H, H-2, F, F-2, H2O, and NH3 as adsorbates at different temperatures and pressures.

引用

页码：2828 / 2836

页数：9

共 59 条

[1] NMR and NEXAFS Study of Various Graphite Fluorides [J].

Ahmad, Y. ;

Dubois, M. ;

Guerin, K. ;

Hamwi, A. ;

Fawal, Z. ;

Kharitonov, A. P. ;

Generalov, A. V. ;

Klyushin, A. Yu. ;

Simonov, K. A. ;

Vinogradov, N. A. ;

Zhdanov, I. A. ;

Preobrajenski, A. B. ;

Vinogradov, A. S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (26) :13564-13572

[2] Surface chemical modifications and surface reactivity of nanodiamonds hydrogenated by CVD plasma [J].

Arnault, Jean-Charles ;

Petit, Tristan ;

Girard, Hugues ;

Chavanne, Anthony ;

Gesset, Celine ;

Sennour, Mohamed ;

Chaigneau, Marc .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (24) :11481-11487

[3] Structure and Layer Interaction in Carbon Monofluoride and Graphane: A Comparative Computational Study [J].

Artyukhov, Vasilii I. ;

Chernozatonskii, Leonid A. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (16) :5389-5396

[4] Room-Temperature Compression-Induced Diamondization of Few-Layer Graphene [J].

Barboza, Ana P. M. ;

Guimaraes, Marcos H. D. ;

Massote, Daniel V. P. ;

Campos, Leonardo C. ;

Barbosa Neto, Newton M. ;

Cancado, Luiz G. ;

Lacerda, Rodrigo G. ;

Chacham, Helio ;

Mazzoni, Mario S. C. ;

Neves, Bernardo R. A. .

ADVANCED MATERIALS, 2011, 23 (27) :3014-+

[5] Third conformer of graphane: A first-principles density functional theory study [J].

Bhattacharya, A. ;

Bhattacharya, S. ;

Majumder, C. ;

Das, G. P. .

PHYSICAL REVIEW B, 2011, 83 (03)

[6] Graphene on ferromagnetic surfaces and its functionalization with water and ammonia [J].

Boettcher, Stefan ;

Weser, Martin ;

Dedkov, Yuriy S. ;

Horn, Karsten ;

Voloshina, Elena N. ;

Paulus, Beate .

NANOSCALE RESEARCH LETTERS, 2011, 6

[7]

Bonis A. D., APPL SURF S IN PRESS

[8] Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations [J].

Boukhvalov, D. W. ;

Katsnelson, M. I. ;

Lichtenstein, A. I. .

PHYSICAL REVIEW B, 2008, 77 (03)

[9] Chemical functionalization of graphene [J].

Boukhvalov, D. W. ;

Katsnelson, M. I. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (34)

[10] The electronic properties of graphene [J].

Castro Neto, A. H. ;

Guinea, F. ;

Peres, N. M. R. ;

Novoselov, K. S. ;

Geim, A. K. .

REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162

← 1 2 3 4 5 6 →