Potential energy surface and binding energy in the presence of
an external electric field: modulation of anion–pi interactions
for graphene-based receptors

J 2014

Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors

FOROUTANNEJAD, Cina a Radek MAREK

Základní údaje

Originální název

Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors

Autoři

FOROUTANNEJAD, Cina (364 Írán, domácí) a Radek MAREK (203 Česká republika, garant, domácí)

Vydání

Physical Chemistry Chemical Physics, Cambridge, Royal Society of Chemistry, 2014, 1463-9076

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1039/c3cp52671b

Impakt faktor

Impact factor: 4.493

Kód RIV

RIV/00216224:14310/14:00074895

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1039/c3cp52671b

UT WoS

000333201900001

Klíčová slova anglicky

Electric field; binding enery; potential energy surface; anion_pi; graphene

Štítky

AKR, kontrola MP, podil, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 7. 11. 2014 17:31, prof. RNDr. Radek Marek, Ph.D.

Anotace

V originále

Measuring the binding energy or scanning the potential energy surface (PES) of the charged molecular systems in the presence of an external electric field (EEF) requires a careful evaluation of the origin-dependency of the energy of the system and references. Scanning the PES for charged or purely ionic systems for obtaining the intrinsic energy barriers needs careful analysis of the electric work applied on ions by the EEF. The binding energy in the presence of an EEF is different from that in the absence of an electric field as the binding energy is an anisotropic characteristic which depends on the orientation of molecules with respect to the EEF. In this contribution we discuss various aspects of the PES and the concept of binding energy in the presence of an EEF. In addition, we demonstrate that the anion–pi bonding properties can be modulated by applying a uniform EEF, which has a more pronounced effect on the larger, more polarizable pi-systems. An analogous behavior is presumed for cation–pi systems. We predict that understanding the phenomenon introduced in the present account has enormous potential, for example, for separating charged species on the surface of polarizable two-dimensional materials such as graphene or the surface of carbon nanotubes, in desalination of water.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

EE2.3.30.0009, projekt VaV

Název: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci

Přiložené soubory

PCCP14_16_2508.pdf

Požádat o autorskou verzi souboru

Citovat

FOROUTANNEJAD, Cina a Radek MAREK. Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors. Physical Chemistry Chemical Physics. Cambridge: Royal Society of Chemistry, 2014, roč. 16, č. 6, s. 2508-2514. ISSN 1463-9076. Dostupné z: https://dx.doi.org/10.1039/c3cp52671b.

@article{1159091,
   author = {Foroutannejad, Cina and Marek, Radek},
   article_location = {Cambridge},
   article_number = {6},
   doi = {http://dx.doi.org/10.1039/c3cp52671b},
   keywords = {Electric field; binding enery; potential energy surface; anion_pi; graphene},
   language = {eng},
   issn = {1463-9076},
   journal = {Physical Chemistry Chemical Physics},
   title = {Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors},
   url = {http://dx.doi.org/10.1039/c3cp52671b},
   volume = {16},
   year = {2014}
}

TY  - JOUR
ID  - 1159091
AU  - Foroutannejad, Cina - Marek, Radek
PY  - 2014
TI  - Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors
JF  - Physical Chemistry Chemical Physics
VL  - 16
IS  - 6
SP  - 2508-2514
EP  - 2508-2514
PB  - Royal Society of Chemistry
SN  - 14639076
KW  - Electric field
KW  - binding enery
KW  - potential energy surface
KW  - anion_pi
KW  - graphene
UR  - http://dx.doi.org/10.1039/c3cp52671b
L2  - http://dx.doi.org/10.1039/c3cp52671b
N2  - Measuring the binding energy or scanning the potential energy surface (PES) of the charged molecular systems in the presence of an external electric field (EEF) requires a careful evaluation of the origin-dependency of the energy of the system and references. Scanning the PES for charged or purely ionic systems for obtaining the intrinsic energy barriers needs careful analysis of the electric work applied on ions by the EEF. The binding energy in the presence of an EEF is different from that in the absence of an electric field as the binding energy is an anisotropic characteristic which depends on the orientation of molecules with respect to the EEF. In this contribution we discuss various aspects of the PES and the concept of binding energy in the presence of an EEF. In addition, we demonstrate that the anion–pi bonding properties can be modulated by applying a uniform EEF, which has a more pronounced effect on the larger, more polarizable pi-systems. An analogous behavior is presumed for cation–pi systems. We predict that understanding the phenomenon introduced in the present account has enormous potential, for example, for separating charged species on the surface of polarizable two-dimensional materials such as graphene or the surface of carbon nanotubes, in desalination of water.
ER  -

FOROUTANNEJAD, Cina a Radek MAREK. Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–pi interactions for graphene-based receptors. \textit{Physical Chemistry Chemical Physics}. Cambridge: Royal Society of Chemistry, 2014, roč.~16, č.~6, s.~2508-2514. ISSN~1463-9076. Dostupné z: https://dx.doi.org/10.1039/c3cp52671b.

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