“…In addition, the NMR shielding constants are quite sensitive to the local molecular structure around the nucleus and thus can reveal both the bonding arrangements as well as interesting local electronic properties. The 13 C NMR has been shown to be a useful tool for studying of different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states 17,18 .…”
Section: Introductionmentioning
confidence: 99%
“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene 14–18 and its different spin states. 17,18…”
Section: Introductionmentioning
confidence: 99%
“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states. 17,18 In this work we calculate NMR shielding for seven different graphyne systems shown in Fig. 1 both for periodic models and for finite models.…”
Graphynes (GYs) are two-dimensional alloptropic forms of carbon consisting of periodically arranged sp- and sp2-hybridized carbon atoms in a planar structure. Graphynes can be formally created from graphene by inserting...
“…In addition, the NMR shielding constants are quite sensitive to the local molecular structure around the nucleus and thus can reveal both the bonding arrangements as well as interesting local electronic properties. The 13 C NMR has been shown to be a useful tool for studying of different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states 17,18 .…”
Section: Introductionmentioning
confidence: 99%
“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene 14–18 and its different spin states. 17,18…”
Section: Introductionmentioning
confidence: 99%
“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states. 17,18 In this work we calculate NMR shielding for seven different graphyne systems shown in Fig. 1 both for periodic models and for finite models.…”
Graphynes (GYs) are two-dimensional alloptropic forms of carbon consisting of periodically arranged sp- and sp2-hybridized carbon atoms in a planar structure. Graphynes can be formally created from graphene by inserting...
“…There is an increasing interest 1–7 on open-shell graphene structures ( i.e. , nanometer-sized flat graphene nanoforms such as nanoflakes, nanoislands, etc. )…”
Section: Introductionmentioning
confidence: 99%
“…There is an increasing interest [1][2][3][4][5][6][7] on open-shell graphene structures (i.e., nanometer-sized flat graphene nanoforms such as nanoflakes, nanoislands, etc.) with tailored edges and sizes, due to several factors, namely: (i) the dependence of total and local magnetism on the particular topology (e.g.…”
We theoretically study and characterize a set of rombus-shaped nanographenes of increasing size, or n-rhombenes, where n = 2−6, displaying zigzag edges leading to an enhancement of the (poly)radicaloid nature...
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