Phonon thermal transport in a class of graphene allotropes from first principles
文献情報
Xiuxian Yang, Zhenhong Dai, Yinchang Zhao
Utilizing first principle calculations combined with the phonon Boltzman transport equation (PBTE), we systematically investigate the phonon thermal transport properties of α, β and γ graphyne, a class of graphene allotropes. Strikingly, at room temperature, a low lattice thermal conductivity κL of 21.11, 22.3, and 106.24 W m−1 K−1 is obtained in α, β and γ graphyne, respectively, which are much lower than that of graphene. We observe contributions from the phonon modes below the specified frequency and find that many optical phonon modes play critical roles in the phonon thermal transport. These optic modes participate in thermal transport, enhancing the phonon scattering process, thus leading to the low κL value. Our results provide insights into the thermal transport of graphyne, and forecast its potential applications for thermoelectric and thermal barrier coatings.
おすすめジャーナル

Journal of Medical Biochemistry

Contact Lens & Anterior Eye

Foundations of Chemistry

Angewandte Chemie International Edition

Current Pharmaceutical Biotechnology

Mini-Reviews in Medicinal Chemistry

Physical Chemistry Chemical Physics

Environmental Toxicology and Pharmacology

Advanced Engineering Materials

Coloration Technology
関連文献
Cleavage of the C–C triple bond of ketoalkynes: synthesis of 4(3H)-quinazolinones
Xifa Yang, Guolin Cheng, Jinhai Shen, Changsheng Kuai, Xiuling Cui
DOI: 10.1039/C4QO00260A
Solvent-free N-iodosuccinimide-promoted synthesis of spiroimidazolines from alkenes and amidines under ball-milling conditions
Hui Xu, Kuan Chen, Hong-Wei Liu
DOI: 10.1039/C8QO00723C
Construction of J-type aggregates as multi-functional interlayers for nonfullerene polymer solar cells
Minming Wu, Jiadong Zhou, Yinqi Luo, Nan Zheng, Cong Wang, Linlin Liu, Zengqi Xie, Yuguang Ma
DOI: 10.1039/C8QO00934A
Oxidative C(sp3)–H amidation of tertiary arylamines with nitriles
Binzhou Lin, Shanshan Shi, Yiqun Cui, Yupei Liu, Guo Tang
DOI: 10.1039/C8QO00794B
Alkylation–peroxidation of α-carbonyl imines or ketones catalyzed by a copper salt via radical-mediated Csp3–H functionalization
Meng Lei, Yanjun Li, Shi Cao, Xinyi Hou, Lei Gong
DOI: 10.1039/C8QO00797G
Reactions of osmapyridinium with terminal alkynes
Yuanqing Wei, Xiaoxi Zhou, Guangning Hong, Zhixin Chen, Hong Zhang, Haiping Xia
DOI: 10.1039/C5QO00052A
Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles‡
Pedro Almendros, Hikaru Yanai, Shoki Hoshikawa, Cristina Aragoncillo, Carlos Lázaro-Milla, Mireia Toledano-Pinedo, Takashi Matsumoto, Benito Alcaide
DOI: 10.1039/C8QO00955D
Copper-catalyzed [3 + 2] annulation of ethynyl epoxides with malononitrile to access highly substituted dihydrofurans with an all-carbon quaternary stereocenter
Xuanyi Li, Chunhua Han, Yue Huang, Hequan Yao, Aijun Lin
DOI: 10.1039/C8QO01168K
TEMP and copper cocatalyzed oxygenation of ketones with molecular oxygen: chemoselective synthesis of α-ketoesters
Xiaoqiang Huang, Xinwei Li, Miancheng Zou, Jun Pan
DOI: 10.1039/C5QO00028A
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

![{3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure {3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure](https://static.chemtradehub.com/structs/170/170365-25-0-e4d7.webp)


![2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure 2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure](https://static.chemtradehub.com/structs/821/82199-12-0-f1d0.webp)