The Band Gap of Graphene Is Efficiently Tuned by Monovalent Ions

被引：53

作者：

Colherinhas, Guilherme ^{[1
]}

Fileti, Eudes Eterno ^{[2
]}

Chaban, Vitaly V. ^{[2
]}

机构：

[1] Univ Fed Goias, CEPAE, Dept Fis, BR-74001970 Goiania, Go, Brazil

[2] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Paulo, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 02期

基金：

巴西圣保罗研究基金会;

关键词：

QC-SCF METHOD; CARBON NANOTUBES; MOLECULAR-DYNAMICS; COMPOSITE FILMS; WATER; OXIDE; SUPERCAPACITORS; NANOSTRUCTURES; PERFORMANCE; ADSORPTION;

D O I：

10.1021/jz502601z

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：

Small monovalent ions are able to polarize carbonaceous nanostructures significantly. We report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density functional theory is employed to compute electronic energy levels. We show that the lowest unoccupied molecular orbital (LUMO) of an alkali ion (Li+, Na+) fits between the highest occupied molecular orbital (HOMO) and LUMO of graphene, in such a way as to tune the bottom of the conduction band (i.e., band gap). In turn, Mg2+ shares its orbitals with graphene. The corresponding binding energy is ca. 4 times higher than that in the case of alkali ions. The reported insights provide inspiration for engineering electrical properties of the graphene-containing systems.

引用

页码：302 / 307

页数：6

共 32 条

[1] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS [J].

BACSKAY, GB .

CHEMICAL PHYSICS, 1981, 61 (03) :385-404

[2] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO OPEN-SHELL ORBITAL OPTIMIZATION AND COUPLED PERTURBED HARTREE-FOCK CALCULATIONS [J].

BACSKAY, GB .

CHEMICAL PHYSICS, 1982, 65 (03) :383-396

[3] EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL [J].

BECKE, AD ;

ROUSSEL, MR .

PHYSICAL REVIEW A, 1989, 39 (08) :3761-3767

[4] The rotational barrier of an enaminonitrile. Charge and energy redistribution during rotation about the C-N bond [J].

Breneman, CM ;

Moore, JA .

STRUCTURAL CHEMISTRY, 1997, 8 (01) :13-19

[5] DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].

BRENEMAN, CM ;

WIBERG, KB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373

[6] Boosting supercapacitor performance of carbon fibres using electrochemically reduced graphene oxide additives [J].

Cao, Yachang ;

Zhu, Miao ;

Li, Peixu ;

Zhang, Rujing ;

Li, Xinming ;

Gong, Qianming ;

Wang, Kunling ;

Zhong, Minlin ;

Wu, Dehai ;

Lin, Feng ;

Zhu, Hongwei .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (45) :19550-19556

[7] Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid [J].

Chaban, Vitaly V. ;

Prezhdo, Oleg V. .

ACS NANO, 2014, 8 (08) :8190-8197

[8] Confinement by Carbon Nanotubes Drastically Alters the Boiling and Critical Behavior of Water Droplets [J].

Chaban, Vitaly V. ;

Prezhdo, Victor V. ;

Prezhdo, Oleg V. .

ACS NANO, 2012, 6 (03) :2766-2773

[9] Water Boiling Inside Carbon Nanotubes: Toward Efficient Drug Release [J].

Chaban, Vitaly V. ;

Prezhdo, Oleg V. .

ACS NANO, 2011, 5 (07) :5647-5655

[10] Heat-Driven Release of a Drug Molecule from Carbon Nanotubes: A Molecular Dynamics Study [J].

Chaban, Vitaly V. ;

Savchenko, Timur I. ;

Kovalenko, Sergiy M. ;

Prezhdo, Oleg V. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (42) :13481-13486

← 1 2 3 4 →